Molecule Type | heteromolecule |
Residue Name (RNME) | 441Q |
Formula | C15H13N3O2S |
IUPAC InChI Key | YJRFPMVZYCYPCL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14N3O2S/c1-9-5-6-18-12(8-9)16-10(2)13(15(18)20)17-14(19)11-4-3-7-21-11/h3-8,13H,1-2H3,(H,17,19) |
IUPAC Name | |
Common Name | N-(2,8-Dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-thiophenecarboxamide |
Canonical SMILES (Daylight) | Cc1cc2=[N]=C([C@H](C(=O)n2cc1)NC(=O)c1cccs1)C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 292249 |
ChemSpider ID | 18413991 |
ChEMBL ID | 2004451 |
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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