Molecule Type | heteromolecule |
Residue Name (RNME) | YR6A |
Formula | C15H12Br4O2 |
IUPAC InChI Key | VEORPZCZECFIRK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 |
IUPAC Name | 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol |
Common Name | TetrabromobisphenolA |
Canonical SMILES (Daylight) | CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 612673 |
ChemSpider ID | 6366 |
ChEMBL ID | 184450 |
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 | 13:23:05 (hh:mm:ss) |
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