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3DMET: B05642 |
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Universal description |
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| Entry | B05642 |
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| Name | Pseudoecgonyl-CoA |
| Formula | C30H49N8O18P3S |
| Weight | 934.2098 |
| Canonical SMILES | CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(=O)(O)O)n4cnc5c(N)ncnc45 |
| InChI | 1/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/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:C12450. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 934.7479875 |
| LogP(o/w) | -5.04594 |
| SlogP | -4.6068 |
| LogS | -3.03444 |
| SMR | 20.38374 |
| TPSA (A2) | 387.1 |
| Number of rings | 5 |
| Number of atoms | 109 |
| Chiral atoms | 11 |
| H-bond acceptor | 21 |
| H-bond donor | 13 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 9 |
| Heavy atoms | 60 |
| Number of bonds | 113 |
| Single bonds | 100 |
| Rotatable single bonds | 20 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 10 |
| Volume (A3) | 755.625 |
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| ASA (A2) | 1299.400586 |
| VSA (A2) | 874.9599727 |
| Density | 1.237052755 |
| Diameter | 30 |
| Dipole (debye) | 3.422171655 |
| Globularity | 0.02886669335 |
| Potential energy (kcal/mol) | -113.0935509 |
| angle bend energy | 39.77716468 |
| electrostatic energy | -184.9360929 |
| non-bond energy | -120.9166018 |
| out-of-plane energy | 0.09109138735 |
| solvation energy | 39.20706892 |
| bond stretch-bend energy | -2.189585666 |
| torsion energy | -41.37232057 |
| Van del Waals energy | 64.01949112 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |