A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

Table 5

Comparison of several reactivity descriptors: condensed electrophilicity , condensed nucleophilicity , and condensed dual descriptor , over selected atoms of the alternaramide cyclopentadepsipeptide (H atoms are not shown).

Alternaramide
Atom
1 (O)	0.0828	0.0087	0.0591
2 (O)	0.0143	0.0612	−0.0146
3 (O)	0.0315	0.0120	0.0189
4 (O)	0.0134	0.1182	−0.0391
5 (O)	0.1673	0.0033	0.1255
6 (O)	0.0364	0.0490	0.0072
7 (N)	0.0035	0.0957	0.0373
8 (N)	0.0057	0.0061	0.0018
9 (N)	0.0036	0.0169	−0.0043
10 (N)	0.0130	0.0596	−0.0158
C (11)	0.0025	0.0212	−0.0069
C (12)	0.0019	0.0160	−0.0053
C (13)	0.0358	0.0028	0.0259
C (14)	0.0016	0.0276	−0.0103
C (15)	0.0015	0.0507	−0.0200
C (16)	0.0212	0.0017	0.0154
C (17)	0.0076	0.0022	0.0049
C (18)	0.0098	0.0016	0.0067
C (19)	0.0022	0.0052	−0.0006
C (20)	0.0094	0.0218	−0.0020
C (21)	00158	0.0037	0.0105
C (22)	0.0067	0.0306	−0.0077
C (23)	0.0041	0.0341	−0.0111
C (24)	0.2202	0.0063	0.1644
C (25)	0.0098	0.0025	0.0064
C (26)	0.0172	0.0064	0.0103
C (27)	0.0031	0.0047	−0.0173
C (28)	0.0053	0.0035	0.0025
C (29)	0.0130	0.0205	0.0013
C (30)	0.0223	0.0007	0.0166
C (31)	0.0001	0.1484	−0.0618
C (32)	0.0042	0.0028	0.0020
C (33)	0.0051	0.0018	0.0031
C (34)	0.0326	0.0018	0.0240
C (35)	0.0236	0.0012	0.0174
C (36)	0.0010	0.0640	−0.0260
C (37)	0.0015	0.1879	−0.0772
C (38)	0.0227	0.0015	0.0166
C (39)	0.0289	0.0020	0.0211
C (40)	0.0015	0.1644	−0.0675
C (41)	0.0015	0.0024	−0.0321
C (42)	0.0468	0.0024	0.0345
C (43)	0.0017	0.2123	−0.0873