Molecule Type | heteromolecule |
Residue Name (RNME) | DTXL |
Formula | C17H12ClN3S |
IUPAC InChI Key | QCAJWOUBEUBNLE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13ClN3S/c18-14-8-6-13(7-9-14)15-11-21-17(19-15)22-16(20-21)10-12-4-2-1-3-5-12/h1-9H,10-11H2 |
IUPAC Name | |
Common Name | 2-Benzyl-6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole |
Canonical SMILES (Daylight) | Clc1ccc(cc1)[C]1=Cn2c(=[N]=1)sc(n2)Cc1ccccc1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299122 |
ChemSpider ID | 58117656 |
ChEMBL ID | 3335218 |
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 days, 0:00:56 (hh:mm:ss) |
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