Molecule Type | heteromolecule |
Residue Name (RNME) | QZDY |
Formula | C15H12N3OS |
IUPAC InChI Key | NVESMQGXENIZMR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13N3OS/c19-15-14(17-11-13-7-4-10-20-13)16-8-9-18(15)12-5-2-1-3-6-12/h1-10H,11H2,(H,16,17) |
IUPAC Name | 1-phenyl-3-(thiophen-2-ylmethylamino)pyrazin-2-one |
Common Name | 1-Phenyl-3-[(2-thienylmethyl)amino]-2(1H)-pyrazinone |
Canonical SMILES (Daylight) | O=c1c(nccn1c1ccccc1)NCc1cccs1 |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 241774 |
ChemSpider ID | 13154402 |
ChEMBL ID | 1316024 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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