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3DMET: B00007
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| Entry |
B00007 |
| Name |
L-Glutamate; L-Glutamic acid; L-Glutaminic acid; Glutamate |
| Formula |
C5H9NO4 |
| Weight |
147.053 |
| Canonical SMILES |
*N(*)[C@H]([C@@H](O)[O-])C(*)(*)C(*)(*)C(=O)[OH-] |
| InChI |
1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 |
| CASRN® |
56-86-0 |
| COMPOUND |
C00025 |
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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 |
145.114
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| LogP(o/w) |
-0.723
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| SlogP |
-3.4063
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| LogS |
1.01151
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| SMR |
2.72234
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| TPSA (A2) |
106.28
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| Number of rings |
0
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| Number of atoms |
17
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| Chiral atoms |
1
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| H-bond acceptor |
1
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| H-bond donor |
1
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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 |
10
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| Number of bonds |
16
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| Single bonds |
14
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| Rotatable single bonds |
4
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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) |
129
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| ASA (A2) |
327.963
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| VSA (A2) |
167.177
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| Density |
1.09371
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.0812766
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| Potential energy (kcal/mol) |
39.4166
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| angle bend energy |
14.5319
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| electrostatic energy |
-28.1479
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| non-bond energy |
-25.2343
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| out-of-plane energy |
0.000515853
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| solvation energy |
-265.975
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| bond stretch-bend energy |
-2.08725
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| torsion energy |
3.01315
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| Van del Waals energy |
2.91366
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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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