Molecule Type | heteromolecule |
Residue Name (RNME) | F273 |
Formula | C10H5F3O3 |
IUPAC InChI Key | CCKWMCUOHJAVOL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H |
IUPAC Name | 7-hydroxy-4-(trifluoromethyl)chromen-2-one |
Common Name | 7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-one |
Canonical SMILES (Daylight) | Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F |
Number of atoms | 21 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230 |
ChemSpider ID | 4525103 |
ChEMBL ID | 104679 |
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 | 9:13:39 (hh:mm:ss) |
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