Molecule Type | heteromolecule |
Residue Name (RNME) | Q9PU |
Formula | C16H12BrN3O3 |
IUPAC InChI Key | XKMYIJQYWDMUCN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)18-15(21)10-20-16(22)8-7-13(19-20)14-2-1-9-23-14/h1-9H,10H2,(H,18,21) |
IUPAC Name | N-(4-bromophenyl)-2-(3-furan-2-yl-6-oxopyridazin-1-yl)acetamide |
Common Name | N-(4-Bromophenyl)-2-[3-(2-furyl)-6-oxo-1(6H)-pyridazinyl]acetamide |
Canonical SMILES (Daylight) | Brc1ccc(cc1)NC(=O)Cn1c(=O)ccc(n1)c1ccco1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326299 |
ChemSpider ID | 5973691 |
ChEMBL ID | 1492714 |
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 | 2 days, 8:08:10 (hh:mm:ss) |
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