Molecule Type | heteromolecule |
Residue Name (RNME) | 26D1 |
Formula | C40H34O17 |
IUPAC InChI Key | KXFLPOHHHVBAOO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C40H34O17/c41-17-18-51-34(44)27-5-7-28(8-6-27)36(46)54-21-22-55-38(48)31-13-15-32(16-14-31)40(50)57-24-23-56-39(49)30-11-9-29(10-12-30)37(47)53-20-19-52-35(45)26-3-1-25(2-4-26)33(42)43/h1-16,41H,17-24H2,(H,42,43) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O |
Number of atoms | 91 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 27339 |
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 | 0:14:16 (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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