Molecule Type | heteromolecule |
Residue Name (RNME) | F9EQ |
Formula | C10H7F3N3O2 |
IUPAC InChI Key | NBWLPKPIEULCEY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H7F3N3O2/c11-10(12,13)7-2-1-3-8(4-7)15-5-9(14-6-15)16(17)18/h1-4,6H,5H2 |
IUPAC Name | |
Common Name | 4-Nitro-1-[3-(trifluoromethyl)phenyl]-1H-imidazole |
Canonical SMILES (Daylight) | O=N(=O)C1=[N]=CN(C1)c1cccc(c1)C(F)(F)F |
Number of atoms | 25 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 75411 |
ChemSpider ID | 28668578 |
ChEMBL ID | 2153114 |
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 | 18:26:57 (hh:mm:ss) |
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