4-Hydroxycoumarin Derivative: N-(diphenylmethyl)-2-[(2-oxo-2H-chromen-4-yl)oxy]acetamide Interaction with Human Serum Albumin

Table 5

The calculated global reactivity properties of the coumarin derivative molecule.

Global reactivity descriptors	DFT (SP) of the coumarin derivative	DFT (SP) of the cocrystal drug
	Active site	Active site
	Energy (eV)	Energy (eV)
Band gap of LUMO-HOMO	4.857	4.825
HOMO energy	−6.501	−7.245
LUMO energy	−1.644	−2.422
Ionization potential I = −EHOMO	6.501	7.245
Electron affinity A = −ELUMO	1.644	2.422
Global hardness η = (I − A)/2	4.857	4.823
Electrophilicity ω = µ^2/2η	6.829	9.688
Electronegativity X = I + A/2	8.145	9.667