Molecule Type | heteromolecule |
Residue Name (RNME) | S0WM |
Formula | C56H114O15 |
IUPAC InChI Key | MOFIUJBHNOBCDC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C56H114O15/c57-29-1-3-31-59-33-5-7-35-61-37-9-11-39-63-41-13-15-43-65-45-17-19-47-67-49-21-23-51-69-53-25-27-55-71-56-28-26-54-70-52-24-22-50-68-48-20-18-46-66-44-16-14-42-64-40-12-10-38-62-36-8-6-34-60-32-4-2-30-58/h57-58H,1-56H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO |
Number of atoms | 185 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367143 |
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 | 0:18:05 (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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