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3DMET: B01953
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| Entry |
B01953 |
| Name |
L-threo-3-Methylmalate |
| Formula |
C5H8O5 |
| Weight |
148.0372 |
| Canonical SMILES |
C[C@@H]([C@H](O)C(=O)O)C(=O)O |
| InChI |
1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/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 |
148.1139964
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| LogP(o/w) |
-0.815
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| SlogP |
-0.8474
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| LogS |
0.53663
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| SMR |
3.04424
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| TPSA (A2) |
94.83
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| Number of rings |
0
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| Number of atoms |
18
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
5
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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 |
10
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| Number of bonds |
17
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| Single bonds |
15
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| Rotatable single bonds |
3
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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) |
123
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| ASA (A2) |
308.8273557
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| VSA (A2) |
157.7583574
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| Density |
1.204178833
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| Diameter |
5
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| Dipole (debye) |
1.039734287
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| Globularity |
0.3459806515
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| Potential energy (kcal/mol) |
-1.61003431
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| angle bend energy |
3.641405074
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| electrostatic energy |
-14.2720576
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| non-bond energy |
-6.670262664
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| out-of-plane energy |
0.001959547417
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| solvation energy |
-19.99243427
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| bond stretch-bend energy |
0.3400062563
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| torsion energy |
-2.15008405
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| Van del Waals energy |
7.601794936
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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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