Table 2.

Theoretical properties of proposed phenylbutazone derivatives.

Derivatives	HOMO (eV)	LUMO (eV)	GAPL-H (eV)	IP (kcal/mol)	ΔEiso (kcal/mol)	Log P	Vol (Å3)
1	−6.24	−1.25	4.98	177.46	0	4.22	941.89
7	−6.44	−1.55	4.88	174.44	−3.01	5.26	1027.15
8	−5.83	−0.94	4.89	161.07	−16.38	3.94	979.66
9	−5.83	−0.99	4.83	159.79	−17.66	4.81	1051.55
10	−5.80	−0.97	4.83	159.54	−17.91	5.20	1119.93
11	−5.91	−1.46	4.44	159.69	−17.76	5.37	1030.56
12	−6.11	−2.21	3.90	168.09	−9.37	3.39	1010.77
13	−6.02	−2.10	3.91	167.21	−10.25	5.37	960.47
14	−6.02	−2.02	4.00	167.15	−10.30	5.37	963.55
15	−5.93	−1.90	4.02	166.03	−11.42	4.85	920.66