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3DMET: B05107
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| Entry |
B05107 |
| Name |
gamma-Glutamyl-beta-cyanoalanine |
| Formula |
C9H13N3O5 |
| Weight |
243.0855 |
| Canonical SMILES |
NC(CCC(=O)NC(CC#N)C(=O)O)C(=O)O |
| InChI |
1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17) |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
243.218995
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| LogP(o/w) |
-4.53973
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| SlogP |
-1.338416
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| LogS |
0.21087
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| SMR |
5.46417
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| TPSA (A2) |
153.51
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| Number of rings |
0
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| Number of atoms |
30
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| Chiral atoms |
2
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| H-bond acceptor |
7
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
17
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| Number of bonds |
29
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| Single bonds |
25
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| Rotatable single bonds |
7
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| Double bonds |
3
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| Triple bonds |
1
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| Aromatic bonds |
0
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| Volume (A3) |
212.75
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| ASA (A2) |
468.314157
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| VSA (A2) |
262.7292631
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| Density |
1.143215019
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| Diameter |
10
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| Dipole (debye) |
1.795967929
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| Globularity |
0.08396721029
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| Potential energy (kcal/mol) |
22.8661762
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| angle bend energy |
7.502876394
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| electrostatic energy |
-12.02333406
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| non-bond energy |
4.139875455
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| out-of-plane energy |
0.02118145501
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| solvation energy |
-24.20119169
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| bond stretch-bend energy |
0.6324252942
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| torsion energy |
2.8961617
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| Van del Waals energy |
16.16320952
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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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| judged as |
Undefined chiral atoms
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