Molecule Type | heteromolecule |
Residue Name (RNME) | 7VBG |
Formula | C43H88O22 |
IUPAC InChI Key | SWVMFUJFAGAJCE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C43H88O22/c1-45-4-5-47-8-9-49-12-13-51-16-17-53-20-21-55-24-25-57-28-29-59-32-33-61-36-37-63-40-41-65-43-42-64-39-38-62-35-34-60-31-30-58-27-26-56-23-22-54-19-18-52-15-14-50-11-10-48-7-6-46-3-2-44/h44H,2-43H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Number of atoms | 153 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335360 |
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 | 0:30:06 (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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