Molecule Type | heteromolecule |
Residue Name (RNME) | P460 |
Formula | C16H14N2O2S |
IUPAC InChI Key | GQXHSRUPIKGHNA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14N2O2S/c1-20-13-6-4-11(5-7-13)15-10-12(16(19)18-17-15)9-14-3-2-8-21-14/h2-8,10H,9H2,1H3,(H,18,19) |
IUPAC Name | 6-(4-methoxyphenyl)-4-(thiophen-2-ylmethyl)-2H-pyridazin-3-one |
Common Name | 6-(4-Methoxyphenyl)-4-(2-thienylmethyl)-3(2H)-pyridazinone |
Canonical SMILES (Daylight) | COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1cccs1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335328 |
ChemSpider ID | 322812 |
ChEMBL ID | 1970289 |
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, 13:56:25 (hh:mm:ss) |
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