From: Synthesis, DFT and molecular docking of novel (Z)-4-bromo-N-(4-butyl-3 (quinolin-3-yl)thiazol-2(3H)-ylidene)benzamide as elastase inhibitor
Compound
EHOMO (eV)
ELUMO (eV)
∆Egap (eV)
Hardness (η)
Softness (S)
6
− 0.12197
0.02102
0.1430
0.071
6.99