 |
3DMET: B04562
|
 |
|
|
|
| |
| Entry |
B04562 |
| Name |
N2-Acetyl-L-aminoadipyl-delta-phosphate |
| Formula |
C8H14NO8P |
| Weight |
283.0457 |
| Canonical SMILES |
CC(=O)N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O |
| InChI |
1/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
283.1729951
|
| LogP(o/w) |
-1.589
|
| SlogP |
-1.6883
|
| LogS |
0.09766
|
| SMR |
5.65411
|
| TPSA (A2) |
150.23
|
| Number of rings |
0
|
| Number of atoms |
32
|
| Chiral atoms |
1
|
| H-bond acceptor |
7
|
| H-bond donor |
6
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
18
|
| Number of bonds |
31
|
| Single bonds |
28
|
| Rotatable single bonds |
7
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
221.375
|
| ASA (A2) |
490.5794319
|
| VSA (A2) |
277.5153551
|
| Density |
1.279155258
|
| Diameter |
10
|
| Dipole (debye) |
0.9500023594
|
| Globularity |
0.04145677815
|
| Potential energy (kcal/mol) |
-71.30656523
|
| angle bend energy |
26.87402062
|
| electrostatic energy |
-91.60501197
|
| non-bond energy |
-74.82694433
|
| out-of-plane energy |
0.05237154061
|
| solvation energy |
-2.829347387
|
| bond stretch-bend energy |
-0.2447223966
|
| torsion energy |
-29.83308477
|
| Van del Waals energy |
16.77806764
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
