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Summary of calculated electronic properties of hit molecules.
| Electronic properties | ZINC13144609 | ZINC01581128 |
|---|---|---|
| Number of canonical orbitals | 478 | 581 |
| Gas phase energy | −1216.649911 | −1390.606133 |
| HOMO | −0.21684 | −0.34043 |
| LUMO | −0.022889 | −0.23834 |
| Electrostatic potential mean (kcal/mol) | −0.17 | 116.53 |
| Average local ionization energy mean (kcal/mol) | 261.64 | 400.01 |
