Molecule Type | heteromolecule |
Residue Name (RNME) | W9JD |
Formula | C20H14F3NO3S2 |
IUPAC InChI Key | JHYACVDHJLEHDS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H14F3NO3S2/c1-24(14-6-4-5-13(10-14)20(21,22)23)19(25)16-9-12-11-29(26,27)17-8-3-2-7-15(17)18(12)28-16/h2-10H,11H2,1H3 |
IUPAC Name | N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[4,5-c]thiochromene-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(N(c1cccc(c1)C(F)(F)F)C)c1cc2c(s1)c1ccccc1S(=O)(=O)C2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713896 |
ChEMBL ID | 592571 |
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 | 1:56:44 (hh:mm:ss) |
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