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3DMET: B01309
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| Entry |
B01309 |
| Name |
meso-2,6-Diaminoheptanedioate; meso-2,6-Diaminopimelate; meso-2,6-Diaminopimelic acid; meso-Diaminoheptanedioate |
| Formula |
C7H14N2O4 |
| Weight |
190.095 |
| Canonical SMILES |
[NH3+][C@@H](CCC[C@@H]([NH3+])C(=O)[OH-])C(=O)[OH-] |
| InChI |
1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5,10,12H,1-3,8-9H2/q-2/p+2/t4-,5+ |
| COMPOUND |
C00680 |
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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 |
0
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| Weight |
190.199
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| LogP(o/w) |
-0.722
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| SlogP |
-5.1225
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| LogS |
-0.04237
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| SMR |
3.72172
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| TPSA (A2) |
135.54
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| Number of rings |
0
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| Number of atoms |
27
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| Chiral atoms |
2
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
4
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| Basic atoms |
2
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| Aromatic atoms |
0
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| Heavy atoms |
13
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| Number of bonds |
26
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| Single bonds |
24
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| Rotatable single bonds |
6
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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) |
175.875
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| ASA (A2) |
409.607
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| VSA (A2) |
222.834
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| Density |
1.08144
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.057823
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| Potential energy (kcal/mol) |
-24.052
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| angle bend energy |
14.6137
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| electrostatic energy |
-65.0506
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| non-bond energy |
-54.4106
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| out-of-plane energy |
0.00452129
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| solvation energy |
-158.292
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| bond stretch-bend energy |
-2.69315
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| torsion energy |
0.30612
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| Van del Waals energy |
10.6401
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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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