Molecule Type | heteromolecule |
Residue Name (RNME) | 4ZPG |
Formula | C10H5Cl2NOS2 |
IUPAC InChI Key | AVSXVMLHTRNJAY-BAQGIRSFSA-N |
IUPAC InChI | InChI=1S/C10H5Cl2NOS2/c11-6-2-1-5(7(12)4-6)3-8-9(15)13-10(14)16-8/h1-4H,(H,13,14,15)/b8-3- |
IUPAC Name | |
Common Name | (5Z)-5-(2,4-Dichlorobenzylidene)-4-thioxo-1,3-thiazolidin-2-one |
Canonical SMILES (Daylight) | O=C1NC(=S)/C(=C/c2ccc(cc2Cl)Cl)/S1 |
Number of atoms | 21 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335239 |
ChemSpider ID | 24625651 |
ChEMBL ID | 560692 |
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 | 11:25:19 (hh:mm:ss) |
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