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3DMET: B04563
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| Entry |
B04563 |
| Name |
N2-Acetyl-L-aminoadipate semialdehyde |
| Formula |
C8H13NO4 |
| Weight |
187.0845 |
| Canonical SMILES |
CC(=O)N[C@@H](CCCC=O)C(=O)O |
| InChI |
1/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/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 |
187.1949958
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| LogP(o/w) |
-0.104
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| SlogP |
-0.0551
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| LogS |
-0.08432
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| SMR |
4.51555
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| TPSA (A2) |
83.47
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| Number of rings |
0
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| Number of atoms |
26
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| Chiral atoms |
1
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| H-bond acceptor |
4
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| H-bond donor |
3
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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 |
25
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| Single bonds |
22
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| Rotatable single bonds |
6
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
177.125
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| ASA (A2) |
407.386449
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| VSA (A2) |
220.3794012
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| Density |
1.056852483
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| Diameter |
8
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| Dipole (debye) |
0.8562851595
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| Globularity |
0.08094847367
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| Potential energy (kcal/mol) |
12.50614674
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| angle bend energy |
6.451102178
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| electrostatic energy |
-10.27828453
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| non-bond energy |
0.2177372813
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| out-of-plane energy |
0.02711752751
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| solvation energy |
-21.55711745
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| bond stretch-bend energy |
0.1615660138
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| torsion energy |
2.120161944
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| Van del Waals energy |
10.49602181
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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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