| Molecule Type | heteromolecule |
| Residue Name (RNME) | EOBJ |
| Formula | C17H11BrN2O2 |
| IUPAC InChI Key | MKYMWXTUIHCQRP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H12BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)17-15(13)16(21)12-3-1-2-4-14(12)22-17/h1-7,10H,8-9H2 |
| IUPAC Name | 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one |
| Common Name | 1-Bromo-4-(1H-imidazol-1-ylmethyl)-9H-xanthen-9-one |
| Canonical SMILES (Daylight) | Brc1ccc(c2c1c(=O)c1c(o2)cccc1)CN1C=[N]=[CH]=C1 |
| Number of atoms | 33 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 233825 |
| ChemSpider ID | 8721480 |
| ChEMBL ID | 421829 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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