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3DMET: B01974
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| Entry |
B01974 |
| Name |
gamma-Glutamyl-beta-aminopropiononitrile; gamma-Glutamyl-3-aminopropiononitrile |
| Formula |
C8H13N3O3 |
| Weight |
199.0957 |
| Canonical SMILES |
N[C@@H](CCC(=O)NCCC#N)C(=O)O |
| InChI |
1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/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 |
199.2099961
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| LogP(o/w) |
-4.16573
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| SlogP |
-0.791616
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| LogS |
0.20671
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| SMR |
4.80849
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| TPSA (A2) |
116.21
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| Number of rings |
0
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| Number of atoms |
27
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| Chiral atoms |
1
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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 |
14
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| Number of bonds |
26
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| Single bonds |
23
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| Rotatable single bonds |
6
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| Double bonds |
2
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| Triple bonds |
1
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| Aromatic bonds |
0
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| Volume (A3) |
190
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| ASA (A2) |
433.2027525
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| VSA (A2) |
236.8199459
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| Density |
1.048473665
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| Diameter |
10
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| Dipole (debye) |
1.988915104
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| Globularity |
0.03551117171
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| Potential energy (kcal/mol) |
19.03334848
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| angle bend energy |
5.911374268
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| electrostatic energy |
-2.60171288
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| non-bond energy |
9.050296385
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| out-of-plane energy |
0.01401230485
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| solvation energy |
-33.84632894
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| bond stretch-bend energy |
0.6900524442
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| torsion energy |
-3.71989764
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| Van del Waals energy |
11.65200927
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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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