| Entry |
B01874 |
| Name |
L-2-Aminoadipate adenylate; 5-Adenylyl-2-aminoadipate; alpha-Aminoadipoyl-C6-AMP |
| Formula |
C16H23N6O10P |
| Weight |
490.1213 |
| Canonical SMILES |
N[C@@H](CCCC(=O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O |
| InChI |
1/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8+,11+,12+,15+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
490.3659916
|
| LogP(o/w) |
-5.62867
|
| SlogP |
-2.7046
|
| LogS |
-1.33363
|
| SMR |
10.6415
|
| TPSA (A2) |
255.46
|
| Number of rings |
3
|
| Number of atoms |
56
|
| Chiral atoms |
6
|
| H-bond acceptor |
13
|
| H-bond donor |
8
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
9
|
| Heavy atoms |
33
|
| Number of bonds |
58
|
| Single bonds |
46
|
| Rotatable single bonds |
10
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
10
|
|
| Volume (A3) |
396
|
| ASA (A2) |
767.626637
|
| VSA (A2) |
465.999844
|
| Density |
1.238297959
|
| Diameter |
18
|
| Dipole (debye) |
0.656453974
|
| Globularity |
0.04369559879
|
| Potential energy (kcal/mol) |
95.10146713
|
| angle bend energy |
41.37718634
|
| electrostatic energy |
-43.79950377
|
| non-bond energy |
-9.844712497
|
| out-of-plane energy |
40.97048354
|
| solvation energy |
-51.50255305
|
| bond stretch-bend energy |
-0.05802365994
|
| torsion energy |
3.070103426
|
| Van del Waals energy |
33.95479128
|
|
