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| Molecule Type | heteromolecule |
| Residue Name (RNME) | J4HQ |
| Formula | C19H28F2O |
| IUPAC InChI Key | KYNDSYARZOJNCG-SHTZXODSSA-N |
| IUPAC InChI | InChI=1S/C19H28F2O/c1-3-5-13-22-17-12-11-16(18(20)19(17)21)15-9-7-14(6-4-2)8-10-15/h11-12,14-15H,3-10,13H2,1-2H3/t14-,15- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCOc1ccc(c(c1F)F)[C@@H]1CC[C@H](CC1)CCC |
| Number of atoms | 50 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1781311 |
| 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 | 1:34:43 (hh:mm:ss) |
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