Molecule Type | heteromolecule |
Residue Name (RNME) | 9SXB |
Formula | C19H11F3O2 |
IUPAC InChI Key | VCUNDCKCTUJNHO-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C19H11F3O2/c20-19(21,22)13-6-3-5-12(10-13)17-15-9-8-11-4-1-2-7-14(11)16(15)18(23)24-17/h1-10,17H/t17-/m0/s1 |
IUPAC Name | |
Common Name | 3-(3-(Trifluoromethyl)phenyl)naphtho[1,2-c]furan-1(3H)-one |
Canonical SMILES (Daylight) | O=C1O[C@H](c2c1c1ccccc1cc2)c1cccc(c1)C(F)(F)F |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335624 |
ChemSpider ID | 321413 |
ChEMBL ID | 1978660 |
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, 23:42:04 (hh:mm:ss) |
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