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3DMET: B00193
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| Entry |
B00193 |
| Name |
Pantothenate; Pantothenic acid; (R)-Pantothenate |
| Formula |
C9H17NO5 |
| Weight |
219.111 |
| Canonical SMILES |
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[OH-] |
| InChI |
1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11-12,14H,3-5H2,1-2H3,(H,10,15)/q-1/t7-/m0/s1 |
| CASRN® |
79-83-4 |
| COMPOUND |
C00864 |
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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 |
218.229
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| LogP(o/w) |
-0.937
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| SlogP |
-2.378
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| LogS |
-0.10155
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| SMR |
4.95073
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| TPSA (A2) |
109.69
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| Number of rings |
0
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| Number of atoms |
31
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| Chiral atoms |
1
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
15
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| Number of bonds |
30
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| Single bonds |
28
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| Rotatable single bonds |
6
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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) |
208.75
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| ASA (A2) |
435.762
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| VSA (A2) |
253.712
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| Density |
1.05024
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| Diameter |
9
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| Dipole (debye) |
0
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| Globularity |
0.10224
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| Potential energy (kcal/mol) |
8.74543
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| angle bend energy |
12.7083
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| electrostatic energy |
-36.1526
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| non-bond energy |
-18.0916
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| out-of-plane energy |
0.0478967
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| solvation energy |
-143.959
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| bond stretch-bend energy |
-0.799663
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| torsion energy |
4.05065
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| Van del Waals energy |
18.0609
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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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