Molecule Type | heteromolecule |
Residue Name (RNME) | Y45D |
Formula | C13H9F3O7S |
IUPAC InChI Key | CDTXGZHVAQYRAZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H11F3O7S/c1-2-21-11(17)9-5-7-3-4-8(6-10(7)22-12(9)18)23-24(19,20)13(14,15)16/h3-6,19-20H,2H2,1H3 |
IUPAC Name | ethyl 2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylate |
Common Name | Ethyl2-oxo-7-{[(trifluoromethyl)sulfonyl]oxy-2H-chromene-3-carboxylate |
Canonical SMILES (Daylight) | CCOC(=O)c1cc2ccc(cc2oc1=O)OS(=O)(=O)C(F)(F)F |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249614 |
ChemSpider ID | 11179453 |
ChEMBL ID | 1650555 |
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, 5:34:14 (hh:mm:ss) |
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