Open Babel bond-line chemical structure.
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| Molecule Type | heteromolecule |
| Residue Name (RNME) | M3FR |
| Formula | C24H36F2O |
| IUPAC InChI Key | WGONOKAJJBMHGL-HKJRMUSSSA-N |
| IUPAC InChI | InChI=1S/C24H36F2O/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-4-2)24(26)23(21)25/h14-15,17-20H,3-13,16H2,1-2H3/t17-,18-,19-,20+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCOc1ccc(c(c1F)F)[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)CCC |
| Number of atoms | 63 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1781331 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 0:03:41 (hh:mm:ss) |
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