## 
Group 
Type 
Short name 
Full name 

1 
Constitutional 
M 
N_{A} 
total number of atoms in the molecule 
2 
Constitutional 
A 
N_{X},N_{X,r} 
absolute and relative numbers of atoms of certain chemical identity (C, H, O, N, F, etc.) in the molecule 
3 
Constitutional 
M 
N_{Y},N_{Y,r} 
absolute and relative numbers of certain chemical groups and functionalities in the molecule 
4 
Constitutional 
M 
N_{B} 
total number of bonds in the molecule 
5 
Constitutional 
M 
N_{S},N_{D},N_{T}, N_{S,r},N_{D,r},N_{T,r} 
absolute and relative numbers of single, double, triple, aromatic or other bonds in the molecule 
6 
Constitutional 
M 
N_{R},N_{R,r} 
total number of rings, number of rings divided by the total number of atoms 
7 
Constitutional 
M 
N_{R6},N_{R6,r} 
total and relative number of 6atoms aromatic rings 
8 
Constitutional 
M 
M, M_{r} 
molecular weight and average atomic weight 
9 
Topological 
M 
W 
Wiener index 
10 
Topological 
M 

Randi's molecular connectivity index 
11 
Topological 
M 
^{m}_{} 
Randi indices of different orders 
12 
Topological 
M 
J 
Balaban's J index 
13 
Topological 
M 
^{m}_{v} 
Kier and Hall valence connectivity indices

14 
Topological 
M 
^{m}k 
Kier shape indices 
15 
Topological 
M 

Kier flexibility index 
16 
Topological 
M 
^{k}IC 
Mean information content index 
17 
Topological 
M 
^{k}SIC 
Structural information content index

18 
Topological 
M 
^{k}CIC 
Complementary information content index

19 
Topological 
M 
^{k}BIC 
Bonding information content index 
20 
Topological 
M 
T_{n}^{E} 
Topological electronic indices 
21 
Geometrical 
M 
S_{M} 
Molecular surface area 
22 
Geometrical 
M 
S_{SA} 
Solventaccessible molecular surface area

23 
Geometrical 
M 
V_{M} 
Molecular volume 
24 
Geometrical 
M 
V_{M,SE} 
Solventexcluded molecular volume 
25 
Geometrical 
M 
G_{p},G_{b} 
Gravitational indexes 
26 
Geometrical 
M 
I_{X},I_{Y},I_{Z} 
Principal moments of inertia of a molecule

27 
Geometrical 
M 
S_{XY},S_{YZ},S_{XZ} 
Shadow areas of a molecule 
28 
Geometrical 
M 
S_{XY,r}, S_{YZ,r}, S_{XZ,r} 
Relative shadow areas of a molecule 
29 
Electrostatic 
A 
Q_{i} 
GasteigerMarsili empirical atomic partial charges 
30 
Electrostatic 
A 
Q_{i} 
Zefirov's empirical atomic partial charges 
31 
Electrostatic 
A 
Q_{i} 
Mulliken atomic partial charges 
32 
Electrostatic 
M 
Q_{max, }Q_{min} 
Minimum (most negative) and maximum (most positive) atomic partial charges 
33 
Electrostatic 
M 
P, P', P" 
Polarity parameters 
34 
Electrostatic 
M 

Dipole moment 
35 
Electrostatic 
M 

Molecular polarizability 
36 
Electrostatic 
M 

Molecular hyperpolarizability 
37 
Electrostatic 
M 
I_{avg} 
Average ionization energy 
38 
Electrostatic 
M 
V_{S,min} 
Minimum electrostatic potential at the molecular surface 
39 
Electrostatic 
M 
V_{S,max} 
Maximum electrostatic potential at the molecular surface 
40 
Electrostatic 
M 

Local polarity of molecule 
41 
Electrostatic 
M 
_{
tot}^{2} 
Total variance of the surface electrostatic potential 
42 
Electrostatic 
M 

Electrostatic balance parameter 
43 
CPSA 
M 
PPSA1 
Partial positively charged surface area 
44 
CPSA 
M 
PPSA2 
Total charge weighted partial positively charged surface area 
45 
CPSA 
M 
PPSA3 
Atomic charge weighted partial positively charged surface area 
46 
CPSA 
M 
PNSA1 
Partial negatively charged surface area 
47 
CPSA 
M 
PNSA2 
Total charge weighted partial negatively charged surface area 
48 
CPSA 
M 
PNSA3 
Atomic charge weighted partial negatively charged surface area 
49 
CPSA 
M 
DPSA1 
Difference between partial positively and negatively charged surface areas 
51 
CPSA 
M 
DPSA2 
Difference between total charge weighted partial positive and negative surface areas 
52 
CPSA 
M 
DPSA3 
Difference between atomic charge weighted partial positive and negative surface areas 
53 
CPSA 
M 
FPSA1 
Fractional partial positive surface area 
54 
CPSA 
M 
FPSA2 
Fractional total charge weighted partial positive surface area 
55 
CPSA 
M 
FPSA3 
Fractional atomic charge weighted partial positive surface area 
56 
CPSA 
M 
FNSA1 
Fractional partial negative surface area 
57 
CPSA 
M 
FNSA2 
Fractional total charge weighted partial negative surface area 
58 
CPSA 
M 
FNSA3 
Fractional atomic charge weighted partial negative surface area 
59 
CPSA 
M 
WPSA1 
Surface weighted charged partial
positive charged surface area 
60 
CPSA 
M 
WPSA2 
Surface weighted charged partial
positive charged surface area 
61 
CPSA 
M 
WPSA3 
Surface weighted charged partial
positive charged surface area 
62 
CPSA 
M 
WNSA1 
Surface weighted charged partial
negative charged surface area 
63 
CPSA 
M 
WNSA2 
Surface weighted charged partial
negative charged surface area 
64 
CPSA 
M 
WNSA3 
Surface weighted charged partial
negative charged surface area 
65 
CPSA 
M 
RPCG 
Relative positive charge 
66 
CPSA 
M 
RNCG 
Relative negative charge 
67 
CPSA 
M 
HDSA1 
Hydrogen bonding donor ability of the molecule 
68 
CPSA 
M 
HDSA2 
Areaweighted surface charge of hydrogen bonding donor atoms 
69 
CPSA 
M 
HASA1 
Hydrogen bonding acceptor ability of the molecule 
70 
CPSA 
M 
HASA2 
Areaweighted surface charge of hydrogen bonding acceptor atoms 
71 
CPSA 
M 
HDCA1 
Hydrogen bonding donor ability of the molecule 
72 
CPSA 
M 
HDCA2 
Areaweighted surface charge of hydrogen bonding donor atoms 
73 
CPSA 
M 
HACA1 
Hydrogen bonding acceptor ability of the molecule 
74 
CPSA 
M 
HACA2 
Areaweighted surface charge of hydrogen bonding acceptor atoms

75 
CPSA 
M 
FHDSA1 
Fractional hydrogen bonding donor ability of the molecule 
76 
CPSA 
M 
FHDSA2 
Fractional areaweighted surface charge of hydrogen bonding donor atoms 
77 
CPSA 
M 
FHASA1 
Fractional hydrogen bonding acceptor ability of the molecule 
78 
CPSA 
M 
FHASA2 
Fractional
areaweighted surface charge of hydrogen bonding acceptor atoms 
79 
CPSA 
M 
FHDCA1 
Fractional hydrogen bonding donor ability of the molecule 
80 
CPSA 
M 
FHDCA2 
Fractional areaweighted surface charge of hydrogen bonding donor atoms 
81 
CPSA 
M 
FHACA1 
Fractional hydrogen bonding acceptor ability of the molecule 
82 
CPSA 
M 
FHACA2 
Fractional areaweighted surface charge of hydrogen bonding acceptor atoms 
83 
MO related 
M 
_{
HOMO} 
Highest occupied molecular orbital (HOMO) energy 
84 
MO related 
M 
_{LUMO} 
Lowest unoccupied molecular orbital (LUMO) energy 
85 
MO related 
M 

Absolute hardness 
86 
MO related 
M 

Activation hardness 
87 
MO related 
M 
E_{A} 
Fukui atomic nucleophilic reactivity index 
88 
MO related 
M 
N_{A} 
Fukui atomic electrophilic reactivity index 
89 
MO related 
M 
R_{A} 
Fukui atomic oneelectron reactivity index 
90 
MO related 
B 
P_{AB} 
Mulliken bond orders 
91 
MO related 
A 
V_{f,A} 
Free valence 
92 
Quantum chemical 
M 
E_{tot} 
Total energy of the molecule 
93 
Quantum chemical 
M 
E_{el} 
Total electronic energy of the molecule 
94 
Quantum chemical 
M 
H_{0}^{f} 
Standard heat of formation 
95 
Quantum chemical 
AT 
E_{ee,A} 
Electronelectron repulsion energy for a given atomic species 
96 
Quantum chemical 
AT 
E_{ne,A} 
Nuclearelectron attraction energy for a given atomic species 
97 
Quantum chemical 
B 
E_{ee,AB} 
Electronelectron repulsion between two given atoms 
98 
Quantum chemical 
B 
E_{ne,AB} 
Nuclearelectron attraction energy between two given atoms 
100 
Quantum chemical 
B 
E_{nn,AB} 
Nuclear repulsion energy between
two given atoms 
101 
Quantum chemical 
B 
E_{exc,AB} 
Electronic exchange energy between two given atoms

102 
Quantum chemical 
BT 
E_{R,AB} 
Resonance energy between given two atomic species

103 
Quantum chemical 
BT 
E_{C,AB} 
Total electrostatic interaction energy between two given atomic species 
104 
Quantum chemical 
BT 
E_{tot,AB} 
Total interaction energy between two given two atomic species 
105 
Quantum chemical 
M 
E_{ee,tot} 
Total molecular onecenter electronelectron repulsion energy 
106 
Quantum chemical 
M 
E_{ne,tot} 
Total molecular onecenter electronnuclear attraction energy 
107 
Quantum chemical 
M 
E_{C,tot} 
Total intramolecular electrostatic interaction energy 
108 
Quantum chemical 
M 
K 
Electron kinetic energy density 
109 
Quantum chemical 
M 
H_{prot} 
Energy of protonation 
110 
Thermodynamic 
M 
H_{V} 
Vibrational enthalpy of the molecule 
111 
Thermodynamic 
M 
H_{T} 
Translational enthalpy of the molecule 
112 
Thermodynamic 
M 
S_{V} 
Vibrational entropy of the molecule 
113 
Thermodynamic 
M 
S_{R} 
Rotational entropy of the molecule 
114 
Thermodynamic 
M 
S_{T} 
Translational entropy of the molecule 
115 
Thermodynamic 
M 
C_{V} 
Vibrational heat capacity of the molecule 
116 
Thermodynamic 
M 
NAVA 
Normal coordinate EigenValues 