| Molecule Type | heteromolecule |
| Residue Name (RNME) | 9GWB |
| Formula | C15H10ClN3 |
| IUPAC InChI Key | RRJYRAUSOVTWFJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H11ClN3/c1-9-3-12-6-13(5-11(7-17)8-18)15(16)19-14(12)4-10(9)2/h3-6,12H,1-2H3 |
| IUPAC Name | 2-[(2-chloro-6,7-dimethylquinolin-3-yl)methylidene]propanedinitrile |
| Common Name | [(2-Chloro-6,7-dimethyl-3-quinolinyl)methylene]malononitrile |
| Canonical SMILES (Daylight) | N#CC(=CC1=[C](=[N]=c2c(=C1)cc(C)c(c2)C)Cl)C#N |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 146900 |
| ChemSpider ID | 1728524 |
| ChEMBL ID | 1346550 |
| 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 days, 7:04:34 (hh:mm:ss) |
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