Molecule Type | heteromolecule |
Residue Name (RNME) | T95I |
Formula | C26H14B2O8 |
IUPAC InChI Key | DVCFRWCWIWMPTF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H14B2O8/c1-5-15-6-2-10-18-25(15)17(9-1)29-27(30-18)33-21-13-23-24(14-22(21)34-27)36-28(35-23)31-19-11-3-7-16-8-4-12-20(32-28)26(16)19/h1-14H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2O[B]3(Oc4c(O3)cc3c(c4)O[B]4(O3)Oc3cccc5c3c(O4)ccc5)Oc3c2c(c1)ccc3 |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714706 |
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 | 5:58:09 (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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