TABLE 2.

Calculated [ionization energy (lP), electron affinity (EA), and global reactivity descriptors; electronegativity (χ), global hardness (η), global softness (S), and global electrophilicity index (ω)] in eV and highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) (au) for 14 multikinase inhibitors.

Complex	IP	EA	χ	η	S	ω	HOMO	LUMO
1	6.94	0.25	3.47	0.13	7.94	0.0159	−0.2084	−0.0584
2	6.48	0.25	3.24	0.13	7.94	0.0159	−0.1893	−0.0586
3	7.25	0.09	3.63	0.05	21.28	0.0022	−0.2183	−0.0573
4	6.14	0.20	3.07	0.10	10.00	0.0100	−0.1620	−0.0631
5	7.01	0.07	3.51	0.03	30.77	0.0011	−0.2132	−0.0538
6	7.12	0.69	3.56	0.35	2.88	0.1204	−0.2172	−0.0767
7	6.62	0.14	3.31	0.07	14.60	0.0047	−0.1946	−0.0448
8	6.96	0.25	3.48	0.12	8.03	0.0155	−0.2014	−0.0662
9	7.62	0.49	3.81	0.24	4.10	0.0595	−0.2306	−0.0699
10	6.06	0.39	3.03	0.20	5.09	0.0386	−0.1771	−0.0294
11	6.63	0.54	3.32	0.27	3.70	0.0732	−0.1975	−0.0733
12	7.14	0.06	3.57	0.03	32.79	0.0009	−0.2085	−0.0519
13	6.64	0.57	3.32	0.29	3.50	0.0818	−0.1961	−0.0740
14	4.39	2.34	2.19	1.17	0.85	1.3701	−0.1358	−0.0245