Molecule Type | heteromolecule |
Residue Name (RNME) | 8WGA |
Formula | C15H14N4OS |
IUPAC InChI Key | JLIGLAUVWDKIQX-NTUHNPAUSA-N |
IUPAC InChI | InChI=1S/C15H15N4OS/c1-9-6-11(7-13-14(20)18-15(21)17-13)10(2)19(9)12-4-3-5-16-8-12/h3-8,12H,1-2H3,(H2,17,18,20,21)/b13-7+ |
IUPAC Name | |
Common Name | (5E)-5-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methylene]-2-thioxoimidazolidin-4-one |
Canonical SMILES (Daylight) | N1C(=S)NC(=O)/C/1=C\c1c(C)n([C@@H]2C=[N]=CC=C2)c(c1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323786 |
ChemSpider ID | 768424 |
ChEMBL ID | 1418573 |
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 | 1 day, 18:44:13 (hh:mm:ss) |
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