Molecule Type | heteromolecule |
Residue Name (RNME) | TFHJ |
Formula | C26H24O9 |
IUPAC InChI Key | IHOOYDYKEZGIRX-SJSRKZJXSA-N |
IUPAC InChI | InChI=1S/C26H24O9/c27-14-20-21(28)22(29)23(30)24(33-20)17-11-12-18(34-25(31)15-7-3-1-4-8-15)19(13-17)35-26(32)16-9-5-2-6-10-16/h1-13,20-24,27-30H,14H2/t20-,21-,22+,23-,24+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](c2ccc(c(c2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363498 |
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 | 0:10:09 (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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