Constitutional
Topological
Geometrical
Electrostatic
CPSA
Quantum-chemical
MO-related
Thermodynamic
 

CPSA Descriptors

Partial positively charged surface area

Total charge weighted partial positively charged surface area

Atomic charge weighted partial positively charged surface area

Partial negatively charged surface area

Total charge weighted partial negatively charged surface area

Atomic charge weighted partial negatively charged surface area

Difference between partial positively and negatively charged surface areas

Difference between total charge weighted partial positive and negative surface areas

Difference between atomic charge weighted partial positive and negative surface areas

Fractional partial positive surface area

Fractional total charge weighted partial positive surface area

Fractional atomic charge weighted partial positive surface area

Fractional partial negative surface area

Fractional total charge weighted partial negative surface area

Fractional atomic charge weighted partial negative surface area

Surface weighted charged partial positive charged surface area WPSA1

Surface weighted charged partial positive charged surface area WPSA2

Surface weighted charged partial positive charged surface area WPSA3

Surface weighted charged partial negative charged surface area WNSA1

Surface weighted charged partial negative charged surface area WNSA2

Surface weighted charged partial negative charged surface area WNSA3

Relative positive charge

Relative negative charge

Hydrogen bonding donor ability of the molecule HDSA1

Area-weighted surface charge of hydrogen bonding donor atoms HDSA2

Hydrogen bonding acceptor ability of the molecule HASA1

Area-weighted surface charge of hydrogen bonding acceptor atoms HASA2

Hydrogen bonding donor ability of the molecule HDCA1

Area-weighted surface charge of hydrogen bonding donor atoms HDCA2

Hydrogen bonding acceptor ability of the molecule HACA1

Area-weighted surface charge of hydrogen bonding acceptor atoms HACA2

Fractional hydrogen bonding donor ability of the molecule FHDSA1

Fractional area-weighted surface charge of hydrogen bonding donor atoms FHDSA2

Fractional hydrogen bonding acceptor ability of the molecule FHASA1

Fractional area-weighted surface charge of hydrogen bonding acceptor atoms FHASA2

Fractional hydrogen bonding donor ability of the molecule FHDCA1

Fractional area-weighted surface charge of hydrogen bonding donor atoms FHDCA2

Fractional hydrogen bonding acceptor ability of the molecule FHACA1

Fractional area-weighted surface charge of hydrogen bonding acceptor atoms FHACA2

 
   
 
   
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