Molecule Type | heteromolecule |
Residue Name (RNME) | DSAU |
Formula | C14H11ClN4O3 |
IUPAC InChI Key | ICJGEEGWUDUCCM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11ClN4O3/c1-8-11(7-16)13(20)19(10-5-3-9(15)4-6-10)18-12(8)17-14(21)22-2/h3-6H,1-2H3,(H,17,18,21) |
IUPAC Name | methyl N-[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazin-3-yl]carbamate |
Common Name | Methyl[1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridazinyl]carbamate |
Canonical SMILES (Daylight) | COC(=O)Nc1nn(c2ccc(cc2)Cl)c(=O)c(c1C)C#N |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247982 |
ChemSpider ID | 1239719 |
ChEMBL ID | 1571867 |
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, 16:52:14 (hh:mm:ss) |
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