Molecule Type | heteromolecule |
Residue Name (RNME) | JY6O |
Formula | C16H13F3O |
IUPAC InChI Key | NHFKJSLSJJGBQE-QPJJXVBHSA-N |
IUPAC InChI | InChI=1S/C16H13F3O/c17-16(18,19)14-8-10-15(11-9-14)20-12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+ |
IUPAC Name | 1-[(E)-3-phenylprop-2-enoxy]-4-(trifluoromethyl)benzene |
Common Name | 1-{[(2E)-3-Phenyl-2-propen-1-yl]oxy-4-(trifluoromethyl)benzene |
Canonical SMILES (Daylight) | FC(c1ccc(cc1)OC/C=C/c1ccccc1)(F)F |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249483 |
ChemSpider ID | 15282872 |
ChEMBL ID | 1641988 |
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 day, 6:59:12 (hh:mm:ss) |
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