| Molecule Type | heteromolecule |
| Residue Name (RNME) | AVCG |
| Formula | C15H15F3N4O |
| IUPAC InChI Key | FVTJEMLICSOXTR-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H15F3N4O/c1-10(23)19-8-9-20-13-6-7-21-14(22-13)11-4-2-3-5-12(11)15(16,17)18/h2-7,20H,8-9H2,1H3,(H,19,23) |
| IUPAC Name | N-[2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl]acetamide |
| Common Name | |
| Canonical SMILES (Daylight) | CC(=O)NCCN[C]1=CC=[N]=[C](=[N]=1)c1ccccc1C(F)(F)F |
| Number of atoms | 38 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 485611 |
| ChEMBL ID | 1358586 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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