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3DMET: B01150
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| Entry |
B01150 |
| Name |
L-Tryptophan; Tryptophan; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid |
| Formula |
C11H12N2O2 |
| Weight |
204.09 |
| Canonical SMILES |
*N(*)[C@H]([C@@H](O)[O-])C(*)(*)c1c[nH]c2ccccc12 |
| InChI |
1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H |
| CASRN® |
73-22-3 |
| COMPOUND |
C00078 |
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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 |
-1
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| Weight |
203.221
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| LogP(o/w) |
1.363
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| SlogP |
-0.21243
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| LogS |
-1.18957
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| SMR |
5.49851
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| TPSA (A2) |
81.94
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| Number of rings |
2
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| Number of atoms |
26
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| Chiral atoms |
1
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| H-bond acceptor |
1
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| H-bond donor |
2
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
9
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| Heavy atoms |
15
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| Number of bonds |
27
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| Single bonds |
16
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| Rotatable single bonds |
3
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
10
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| Volume (A3) |
197.25
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| ASA (A2) |
406.965
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| VSA (A2) |
226.416
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| Density |
1.01496
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.0762008
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| Potential energy (kcal/mol) |
49.5161
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| angle bend energy |
11.8524
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| electrostatic energy |
-15.872
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| non-bond energy |
-0.0891471
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| out-of-plane energy |
0.00232853
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| solvation energy |
-123.812
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| bond stretch-bend energy |
-1.52078
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| torsion energy |
1.25672
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| Van del Waals energy |
15.7829
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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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