Molecule Type | heteromolecule |
Residue Name (RNME) | Y6ZK |
Formula | C11H12N4OS2 |
IUPAC InChI Key | WVVSKNGKUTZQIW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H14N4OS2/c1-7-5-8(2)14-11(13-7)18-6-9(16)15-10-12-3-4-17-10/h3H,4-6H2,1-2H3,(H,15,16) |
IUPAC Name | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC1=[N]=[CH]=CS1)CS[C]1=[N]=C(C)C=[C](=[N]=1)C |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 168382 |
ChEMBL ID | 1704637 |
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 | 4:13:13 (hh:mm:ss) |
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