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3DMET: B04423
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| Entry |
B04423 |
| Name |
AminoDHQ; 5-Deoxy-5-amino-3-dehydroquinic acid |
| Formula |
C7H11NO5 |
| Weight |
189.0637 |
| Canonical SMILES |
N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O |
| InChI |
1/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/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 |
189.1669957
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| LogP(o/w) |
-2.347
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| SlogP |
-2.1468
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| LogS |
0.56346
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| SMR |
4.08088
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| TPSA (A2) |
120.85
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| Number of rings |
1
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| Number of atoms |
24
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| Chiral atoms |
3
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| H-bond acceptor |
6
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| H-bond donor |
5
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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 |
13
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| Number of bonds |
24
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| Single bonds |
22
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| Rotatable single bonds |
1
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
158
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| ASA (A2) |
336.1640797
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| VSA (A2) |
188.1417861
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| Density |
1.197259468
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| Diameter |
6
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| Dipole (debye) |
0.7891117609
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| Globularity |
0.5438545256
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| Potential energy (kcal/mol) |
39.53286405
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| angle bend energy |
5.728421963
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| electrostatic energy |
8.783187757
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| non-bond energy |
28.20696299
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| out-of-plane energy |
0.005722434528
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| solvation energy |
-22.95870342
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| bond stretch-bend energy |
0.9120667374
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| torsion energy |
-3.201517674
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| Van del Waals energy |
19.42377524
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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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