Molecule Type | heteromolecule |
Residue Name (RNME) | C1KW |
Formula | C16H10Cl2N2OS |
IUPAC InChI Key | IFYVWQLHJGPWCI-ZSOIEALJSA-N |
IUPAC InChI | InChI=1S/C16H10Cl2N2OS/c17-11-6-4-10(5-7-11)8-14-15(21)20-16(22-14)19-13-3-1-2-12(18)9-13/h1-9H,(H,19,20,21)/b14-8- |
IUPAC Name | |
Common Name | (5Z)-5-(4-Chlorobenzylidene)-2-[(3-chlorophenyl)amino]-1,3-thiazol-4(5H)-one |
Canonical SMILES (Daylight) | Clc1ccc(cc1)/C=C/1\S/C(=N/c2cccc(c2)Cl)/NC1=O |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 217637 |
ChemSpider ID | 31119136 |
ChEMBL ID | 2235428 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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