Molecule Type | heteromolecule |
Residue Name (RNME) | H74N |
Formula | C22H13Cl2NO4S |
IUPAC InChI Key | FCQHZVZAUCIRIJ-JAIQZWGSSA-N |
IUPAC InChI | InChI=1S/C22H13Cl2NO4S/c23-14-6-8-16(17(24)10-14)19-9-7-15(29-19)11-20-21(27)25(22(28)30-20)12-18(26)13-4-2-1-3-5-13/h1-11H,12H2/b20-11- |
IUPAC Name | (5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)c1ccc(o1)/C=C/1\SC(=O)N(C1=O)CC(=O)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713552 |
ChEMBL ID | 570061 |
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 | 3:44:03 (hh:mm:ss) |
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