From: Design, pharmacokinetic profiling, and assessment of kinetic and thermodynamic stability of novel anti-Salmonella typhi imidazole analogues
Ligand
HOMO (eV)
LUMO (eV)
ΔE (eV)
µ (eV)
η (eV)
ω (eV)
B-1
− 6.00
− 2.42
3.58
− 4.21
1.79
4.95
B-2
− 5.86
− 2.41
3.45
− 4.14
1.73
4.79
R
− 5.63
− 1.25
4.38
− 3.44
2.19
2.70