Molecule Type | heteromolecule |
Residue Name (RNME) | 6R1G |
Formula | C20H26O6 |
IUPAC InChI Key | OFCVZNWYKIYWCN-OCCSQVGLSA-N |
IUPAC InChI | InChI=1S/C20H26O6/c1-12(10-21)15-5-7-18(24)20(26-3)16(15)8-14(11-22)13-4-6-17(23)19(9-13)25-2/h4-7,9,12,14,21-24H,8,10-11H2,1-3H3/t12-,14+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](c1ccc(c(c1)OC)O)Cc1c(ccc(c1OC)O)[C@@H](CO)C |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364599 |
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 | 0:08:44 (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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