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3DMET: B05583 |
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Universal description |
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| Entry | B05583 |
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| Name | Helminthosporal |
| Formula | C15H22O2 |
| Weight | 234.162 |
| Canonical SMILES | CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([OH-])[OH-])n2cnc3c(N)ncnc23 |
| InChI | 1/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41,44-45,47,49H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H2,32,35,36)/q-4/b19-8+/t20-,23-,24-,25-,29-/m1/s1 |
| CASRN® | 723-61-5 |
| COMPOUND | C09677 |
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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
3D descriptors
| Formal charge | -4 |
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| Weight | 913.729 |
| LogP(o/w) | -3.03194 |
| SlogP | -4.4298 |
| LogS | -6.16781 |
| SMR | 19.8627 |
| TPSA (A2) | 350.99 |
| Number of rings | 3 |
| Number of atoms | 105 |
| Chiral atoms | 7 |
| H-bond acceptor | 12 |
| H-bond donor | 5 |
| Acidic atoms | 7 |
| Basic atoms | 0 |
| Aromatic atoms | 9 |
| Heavy atoms | 59 |
| Number of bonds | 107 |
| Single bonds | 92 |
| Rotatable single bonds | 23 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 10 |
| Volume (A3) | 765.125 |
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| ASA (A2) | 1354.79 |
| VSA (A2) | 892.878 |
| Density | 1.19949 |
| Diameter | 32 |
| Dipole (debye) | 0 |
| Globularity | 0.0275701 |
| Potential energy (kcal/mol) | -157.126 |
| angle bend energy | 63.6028 |
| electrostatic energy | -327.853 |
| non-bond energy | -265.248 |
| out-of-plane energy | 0.067674 |
| solvation energy | -650.253 |
| bond stretch-bend energy | -5.14791 |
| torsion energy | 18.5617 |
| Van del Waals energy | 62.6052 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| status | Undefined chiral atoms |