Molecule Type | heteromolecule |
Residue Name (RNME) | YRK3 |
Formula | C14H14N4O3S |
IUPAC InChI Key | YOTKJWQFBYCNEY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N4O3S/c1-22(20,21)14-15-8-9-18(14)11-4-2-10(3-5-11)12-6-7-13(19)17-16-12/h2-5,8-9H,6-7H2,1H3,(H,17,19) |
IUPAC Name | 6-[4-(2-methylsulfonylimidazol-1-yl)phenyl]-4,5-dihydro-2H-pyridazin-3-one |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCC(=NN1)c1ccc(cc1)N1C=[CH]=[N]=C1S(=O)(=O)C |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350781 |
ChEMBL ID | 31166 |
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, 19:40:20 (hh:mm:ss) |
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