| Molecule Type | heteromolecule |
| Residue Name (RNME) | HQ8Z |
| Formula | C13H7BrCl3NO2 |
| IUPAC InChI Key | ARLGWSBOWGUQGF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C13H7BrCl3NO2/c14-9-4-2-1-3-8(9)11(19)7-5-10(18-6-7)12(20)13(15,16)17/h1-6,18H |
| IUPAC Name | 1-[4-(2-bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethanone |
| Common Name | 1-[4-(2-Bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethanone |
| Canonical SMILES (Daylight) | Brc1ccccc1C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl |
| Number of atoms | 27 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 120096 |
| ChemSpider ID | 2047149 |
| ChEMBL ID | 1584687 |
| 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 | 6:53:30 (hh:mm:ss) |
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