Molecule Type | heteromolecule |
Residue Name (RNME) | 32X4 |
Formula | C19H16BrNO5S |
IUPAC InChI Key | MQNCXPOMDAPQOF-SXGWCWSVSA-N |
IUPAC InChI | InChI=1S/C19H16BrNO5S/c1-3-25-17(22)10-21-18(23)16(27-19(21)24)9-12-5-7-15(26-12)13-6-4-11(2)8-14(13)20/h4-9H,3,10H2,1-2H3/b16-9- |
IUPAC Name | ethyl 2-[5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate ethyl 2-[(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)CN1C(=O)S/C(=C\c2ccc(o2)c2ccc(cc2Br)C)/C1=O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713541 |
ChEMBL ID | 583892 |
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 | 2:58:10 (hh:mm:ss) |
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