Molecule Type | heteromolecule |
Residue Name (RNME) | 9UY2 |
Formula | C10H4Br2O3 |
IUPAC InChI Key | XTEURQCXJDIUCR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H4Br2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H |
IUPAC Name | 6,8-dibromo-4-oxochromene-3-carbaldehyde |
Common Name | 6,8-Dibromo-3-formylchromone |
Canonical SMILES (Daylight) | O=Cc1coc2c(c1=O)cc(cc2Br)Br |
Number of atoms | 19 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 46325 |
ChemSpider ID | 600122 |
ChEMBL ID | 83293 |
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 | 15 days, 14:03:06 (hh:mm:ss) |
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