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3DMET: B01146
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| Entry |
B01146 |
| Name |
Thiamin diphosphate; Thiamine diphosphate; Thiamin pyrophosphate; TPP; ThPP |
| Formula |
C12H19N4O7P2S |
| Weight |
425.045 |
| Canonical SMILES |
Cc1c(CCO[P@](=O)([OH-])OP(=O)([OH-])[OH-])sc[n+]1Cc2cnc(C)nc2N |
| InChI |
1/C12H19N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17-18,20H,3-4,6H2,1-2H3,(H2,13,14,15)/q-2 |
| COMPOUND |
C00068 |
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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 |
-2
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| Weight |
422.295
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| LogP(o/w) |
-1.445
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| SlogP |
-2.92829
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| LogS |
-0.90784
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| SMR |
8.43204
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| TPSA (A2) |
159.49
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| Number of rings |
2
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| Number of atoms |
42
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| Chiral atoms |
1
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| H-bond acceptor |
3
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| H-bond donor |
1
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| Acidic atoms |
5
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| Basic atoms |
1
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| Aromatic atoms |
11
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| Heavy atoms |
26
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| Number of bonds |
43
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| Single bonds |
32
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| Rotatable single bonds |
8
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
11
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| Volume (A3) |
336.75
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| ASA (A2) |
634.674
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| VSA (A2) |
398.308
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| Density |
1.26301
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| Diameter |
15
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| Dipole (debye) |
0
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| Globularity |
0.0503541
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| Potential energy (kcal/mol) |
-174.567
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| angle bend energy |
48.6747
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| electrostatic energy |
-270.602
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| non-bond energy |
-246.014
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| out-of-plane energy |
0.0413076
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| solvation energy |
-562.11
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| bond stretch-bend energy |
-4.14643
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| torsion energy |
8.82113
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| Van del Waals energy |
24.588
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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