Molecule Type | heteromolecule |
Residue Name (RNME) | VMFC |
Formula | C14H4Br10 |
IUPAC InChI Key | BZQKBFHEWDPQHD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H4Br10/c15-5-3(6(16)10(20)13(23)9(5)19)1-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2 |
IUPAC Name | 1,2,3,4,5-pentabromo-6-[2-(2,3,4,5,6-pentabromophenyl)ethyl]benzene |
Common Name | 1,2-Bis(2,3,4,5,6-pentabromophenyl)ethane |
Canonical SMILES (Daylight) | Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1619688 |
ChemSpider ID | 9161088 |
ChEMBL ID | 219257 |
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 | 23:24:07 (hh:mm:ss) |
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