| Molecule Type | heteromolecule |
| Residue Name (RNME) | P06P |
| Formula | C12H12F3N2O4 |
| IUPAC InChI Key | YKANMRVNHVYATD-SNVBAGLBSA-N |
| IUPAC InChI | InChI=1S/C12H13F3N2O4/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21/h3-6,10,16H,1-2H3,(H,18,19)/t10-/m1/s1 |
| IUPAC Name | (2R)-3-methyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]butanoic acid |
| Common Name | N-[2-Nitro-4-(trifluoromethyl)phenyl]-D-valine |
| Canonical SMILES (Daylight) | CC([C@H](C(=O)O)Nc1ccc(cc1N(=O)=O)C(F)(F)F)C |
| Number of atoms | 33 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 281878 |
| ChemSpider ID | 5423985 |
| ChEMBL ID | 1420678 |
| 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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