Molecule Type | heteromolecule |
Residue Name (RNME) | MUOM |
Formula | C34H24B2O4 |
IUPAC InChI Key | WFHWTKNQUROCFZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C34H24B2O4/c1-5-13-25(14-6-1)35(26-15-7-2-8-16-26)37-29-21-23-31-34-32(24-22-30(38-35)33(29)34)40-36(39-31,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)[B]1(Oc2ccc3c4c2c(O1)ccc4O[B](O3)(c1ccccc1)c1ccccc1)c1ccccc1 |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714618 |
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 | 0:09:28 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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