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Table 2 Parameters used to calculate the atomic partial charges [47, 48], atomic electronegativities [47, 48] and atomic lipophilicities

From: Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Atom χ η Atomic lipophilicity
H (polar) + 0.206 + 0.660 − 0.374
H (connected to C or H) + 0.206 + 0.660 − 0.018
Li, B, Na, Mg, Si, P, K, Ca, Fe, Cu, Zn + 0.362 + 0.330 − 0.175
C + 0.362 + 0.330 + 0.271
N + 0.493 + 0.345 − 0.137
O + 0.730 + 0.544 − 0.321
F + 0.721 + 0.727 + 0.217
S + 0.620 + 0.206 + 0.385
Cl + 0.362 + 0.330 + 0.632
Br + 0.701 + 0.546 + 0.815
I + 0.681 + 0.307 + 0.198
Any other element + 0.206 + 0.660 − 0.175