Molecule Type | heteromolecule |
Residue Name (RNME) | R2WT |
Formula | C22H32O6 |
IUPAC InChI Key | WOAJRDGKRNFRQK-NBWWYAEDSA-N |
IUPAC InChI | InChI=1S/C22H32O6/c23-18(12-10-16-7-3-1-4-8-16)13-11-17-15-19(22(27)21(17)26)28-14-6-2-5-9-20(24)25/h1,3-4,6-8,14,17-19,21-23,26-27H,2,5,9-13,15H2,(H,24,25)/b14-6+/t17-,18+,19-,21+,22-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H](CCc1ccccc1)CC[C@@H]1C[C@H]([C@H]([C@H]1O)O)O/C=C/CCCC(=O)O |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341150 |
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 | 0:08:02 (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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