Molecule Type | heteromolecule |
Residue Name (RNME) | Q2BR |
Formula | C20H17N5O |
IUPAC InChI Key | ALBWBHNFOJJMCV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3 |
IUPAC Name | N-methyl-N-[3-(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)phenyl]acetamide |
Common Name | N-Methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide |
Canonical SMILES (Daylight) | CC(=O)N(c1cccc(c2nnc3n2nc(cc3)c2ccccc2)c1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1703808 |
ChemSpider ID | 4450203 |
ChEMBL ID | 369180 |
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 | 3:24:05 (hh:mm:ss) |
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