Molecule Type | heteromolecule |
Residue Name (RNME) | S3JO |
Formula | C14H11Br3O6 |
IUPAC InChI Key | VROPXEOEAVUYAZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11Br3O6/c15-7-2-6(4-19)13(12(22)10(7)20)23-14-9(17)5(3-18)1-8(16)11(14)21/h1-2,18-22H,3-4H2 |
IUPAC Name | 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol |
Common Name | 6-Bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)-1,2-benzenediol |
Canonical SMILES (Daylight) | OCc1cc(Br)c(c(c1Oc1c(O)c(Br)cc(c1Br)CO)O)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274416 |
ChemSpider ID | 8729267 |
ChEMBL ID | 491351 |
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 | 1 day, 16:08:01 (hh:mm:ss) |
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