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

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

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

ISSN: 1758-2946