Molecule Type | heteromolecule |
Residue Name (RNME) | 4FJA |
Formula | C19H13ClNO7S |
IUPAC InChI Key | OGCWBOKRFBYXTR-NVNXTCNLSA-N |
IUPAC InChI | InChI=1S/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8- |
IUPAC Name | 4-chloro-3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid 4-chloro-3-[5-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)CN1C(=O)/C(=C/c2ccc(o2)c2cc(ccc2Cl)C(=O)O)/SC1=O |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713546 |
ChEMBL ID | 569154 |
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 | 2:59:43 (hh:mm:ss) |
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