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3DMET: B00115
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| Entry |
B00115 |
| Name |
N-Carbamoyl-L-aspartate |
| Formula |
C5H8N2O5 |
| Weight |
176.043 |
| Canonical SMILES |
*C(*)([C@H](NC(=O)N)C(=O)[OH-])C(=O)[OH-] |
| InChI |
1/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,21H,2-5,8,11-19H2,1H3/q-1/b7-6-,10-9- |
| COMPOUND |
C00438 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-2
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| Weight |
174.112
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| LogP(o/w) |
-1.708
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| SlogP |
-4.0868
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| LogS |
0.18352
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| SMR |
3.11381
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| TPSA (A2) |
135.38
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| Number of rings |
0
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| Number of atoms |
18
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| Chiral atoms |
1
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| H-bond acceptor |
1
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| H-bond donor |
2
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| Acidic atoms |
4
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
12
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| Number of bonds |
17
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| Single bonds |
14
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| Rotatable single bonds |
4
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
140.625
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| ASA (A2) |
343.905
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| VSA (A2) |
180.006
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| Density |
1.23814
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.120587
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| Potential energy (kcal/mol) |
-4.55434
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| angle bend energy |
15.1365
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| electrostatic energy |
-55.7287
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| non-bond energy |
-48.0649
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| out-of-plane energy |
0.0781576
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| solvation energy |
-319.826
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| bond stretch-bend energy |
-3.03701
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| torsion energy |
7.57442
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| Van del Waals energy |
7.66384
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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