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3DMET: B04422
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| Entry |
B04422 |
| Name |
AminoDHS; 5-Deoxy-5-amino-3-dehydroshikimic acid |
| Formula |
C7H9NO4 |
| Weight |
171.0532 |
| Canonical SMILES |
N[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O |
| InChI |
1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 |
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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 |
171.1519961
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| LogP(o/w) |
-1.72
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| SlogP |
-1.3416
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| LogS |
0.04728
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| SMR |
3.9325
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| TPSA (A2) |
100.62
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| Number of rings |
1
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| Number of atoms |
21
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
4
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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 |
12
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| Number of bonds |
21
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| Single bonds |
18
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| Rotatable single bonds |
1
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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) |
147.125
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| ASA (A2) |
338.4141067
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| VSA (A2) |
178.5811805
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| Density |
1.163310085
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| Diameter |
6
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| Dipole (debye) |
0.8562693198
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| Globularity |
0.06819990301
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| Potential energy (kcal/mol) |
19.92771381
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| angle bend energy |
9.301155828
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| electrostatic energy |
-1.606423351
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| non-bond energy |
12.76301929
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| out-of-plane energy |
0.0002353676147
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| solvation energy |
-19.9443223
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| bond stretch-bend energy |
0.918317227
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| torsion energy |
-9.296131301
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| Van del Waals energy |
14.36944264
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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 |
Completely same chiraliry
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