In silico evaluation of a new compound incorporating 4(3H)-quinazolinone and sulfonamide as a potential inhibitor of a human carbonic anhydrase

Table 1 A selection of the calculated vibrational frequencies along with their assigned modes and the available corresponding experimental values

No;	Calculated frequencies (cm⁻¹)		Experimental frequencies (cm⁻¹) [24]	Assignment
No;	Unscaled	Scaled	Experimental frequencies (cm⁻¹) [24]	Assignment
1	630.98	600.69	–	ω (N–H)
2	641.93	611.12	–	ω (N–H)
3	842.38	801.95	–	ω (C–H) R
4	1133.89	1079.47	–	α(C–H) R
5	1208.59	1150.58	–	α(C–H) R
6	1231.34	1172.24	1161	ν (S = O) s
7	1328.37	1264.61	1270	γ (C–H)
8	1433.17	1364.37	1338	ν (S = O) as
9	1645.51	1566.52	1607	ν (C = N)
10	1684.15	1603.31	1550	ν (C = C)
11	1764.57	1679.87	1663	ν (C = O)
12	3021.04	2876.03	–	ν (C–H) s
13	3090.57	2942.22	–	ν (C–H) as
14	3149.78	2998.59	–	ν (C–H) as
15	3171.03	3018.83	–	ν (C–H) R as
16	3171.58	3019.35	–	ν (C–H) R as
17	3181.79	3029.06	–	ν (C–H)
18	3186.32	3033.38	–	ν (C–H) R as
19	3190.69	3037.53	–	ν (C–H) R as
20	3191.45	3038.26	–	ν (C–H) R as + ν (C–H)
21	3199.27	3045.71	–	ν (C–H) R as
22	3203.26	3049.5	2945	ν (C-H)
23	3205.51	3051.65	–	ν (C–H) R as
24	3206.41	3052.50	–	ν (C–H) R s
25	3212.75	3058.54	–	ν (C–H) R as
26	3255.94	3099.66	3069	ν (C-H) R s
27	3513.29	3344.65	–	ν (N–H) s
28	3520.45	3351.47	3235	ν (N–H) s
29	3621.72	3447.88	3381	ν (N–H) as
30	3637.7	3463.09	–	ν (N–H) as

R Ring, s symmetric, a asymmetric, ν stretching, γ rocking, α scissoring, twist twisting, ω wagging

ISSN: 2661-801X