| Molecule Type | heteromolecule |
| Residue Name (RNME) | T9LH |
| Formula | C16H21F3NO2 |
| IUPAC InChI Key | NHVFVDZAEYTDJW-GJZGRUSLSA-N |
| IUPAC InChI | InChI=1S/C16H21F3NO2/c17-16(18,19)13-4-1-3-12(9-13)10-20-7-6-15(14(21)11-20)5-2-8-22-15/h1,3-4,9,14,20-21H,2,5-8,10-11H2/t14-,15-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1C[NH](CC[C@]21CCCO2)Cc1cccc(c1)C(F)(F)F |
| Number of atoms | 43 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1633525 |
| ChEMBL ID | 3449164 |
| 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 | 1:53:49 (hh:mm:ss) |
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