Molecule Type | heteromolecule |
Residue Name (RNME) | Y47J |
Formula | C17H13N3OS |
IUPAC InChI Key | WIJIKVOPCDXQJB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14N3OS/c21-16(13-6-2-1-3-7-13)12-22-17-10-9-15(19-20-17)14-8-4-5-11-18-14/h1-7,9-11H,8,12H2 |
IUPAC Name | |
Common Name | 1-Phenyl-2-{[6-(2-pyridinyl)-3-pyridazinyl]sulfanylethanone |
Canonical SMILES (Daylight) | C1C=CC=[N]=C1c1nnc(SCC(=O)c2ccccc2)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328594 |
ChemSpider ID | 5543393 |
ChEMBL ID | 1564468 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 3 days, 19:43:01 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted