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3DMET: B05142 |
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Universal description |
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| Entry | B05142 |
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| Name | 3-Oxopropionyl-CoA |
| Formula | C24H38N7O18P3S |
| Weight | 837.1207 |
| Canonical SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)CC=O |
| InChI | 1/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C05989. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 837.5869895 |
| LogP(o/w) | -5.31594 |
| SlogP | -4.8614 |
| LogS | -2.59409 |
| SMR | 17.58316 |
| TPSA (A2) | 380.7 |
| Number of rings | 3 |
| Number of atoms | 91 |
| Chiral atoms | 7 |
| H-bond acceptor | 20 |
| H-bond donor | 12 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 9 |
| Heavy atoms | 53 |
| Number of bonds | 93 |
| Single bonds | 79 |
| Rotatable single bonds | 21 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 10 |
| Volume (A3) | 655.25 |
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| ASA (A2) | 1190.341506 |
| VSA (A2) | 769.8998553 |
| Density | 1.278270874 |
| Diameter | 29 |
| Dipole (debye) | 2.579808077 |
| Globularity | 0.03385652248 |
| Potential energy (kcal/mol) | -146.0166161 |
| angle bend energy | 31.88807366 |
| electrostatic energy | -190.6291169 |
| non-bond energy | -142.1995014 |
| out-of-plane energy | 0.2198150513 |
| solvation energy | 20.22357745 |
| bond stretch-bend energy | -2.209552382 |
| torsion energy | -43.284909 |
| Van del Waals energy | 48.42961546 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |