Virtual Computational Chemistry Laboratory

Software Groups of Indices Contributor


Charge descriptors

Fourteen charge descriptors, which are reliable only when charges are estimated by quantum molecular method.


RelNo

Symbol

References

Name

References

1qpmax

 

maximum positive charge

Karelson, M, Lobanov, V.S. & Katritzky, A.R.,
Chem. Rev, (1996), 96,1027-1043 .

2qnmax

 

maximum negative charge
3Qpos

 

total positive charge
4Qneg

 

total negative charge
5Qtot

 

total absolute charge (electronic charge index - ECI)
6Qmean

 

mean absolute charge (charge polarization)
7Q2

 

total squared charge
8RPCG

 

relative positive charge

Stanton. D.T. & Jurs. P.C.,
Anal.Chem,  (1990), 62, 2323-2329.

9RNCG

 

relative negative charge
10SPP

 

submolecular polarity parameter

Kaliszan, R., Osmialowski, K., Tomellini, S.A.,
Hsu, S.H., Fazio, S.D. & Hartwick, R.A.,
Chromatographia,   (1985), 20, 705-708.

11TE1

 

topological electronic descriptor

Osmialowski, K., Halkiewicz, J. & Kaliszan, R.,
J. Chromat., (1986), 361, 63-69.

Katritzky, A.R. & Gordeeva, E.V.,
J. Chem Jnf. Comput. Sci.,  (1993), 33, 835-857.

12TE2

 

topological electronic descriptor (bond resctricted)
13PCWTe

 

partial charge weighted topological electronic descriptor

Katritzky, A.R., Mu, L. & Karelson, M.,
J. Chem. Inf. Comput. Sci., (1996), 36,1162-1166.

14LDI

 

local dipole index

Clare, B.W. & Supuran, C.T.,
J. Pharm. Sci,  (1994), 20, 768-773.

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