Calculated quantum chemical parameters for the structure of inhibitors (I & II) in the aqueous phase.

Compound	Inhibitor (I)	Inhibitor (II)
E HOMO, eV	−5.24	−4.97
E LUMO, eV	−2.96	−3.18
ΔE, eV	2.28	1.78
I, eV	5.24	4.97
A, eV	2.96	3.18
χ, eV	4.10	4.08
η, eV	1.14	0.89
σ, eV	0.88	1.12
ΔN, eV	1.27	1.64
Dipole moment, Debye	7.77	7.95
Molecular surface area, Å2	316.86	396.36