Molecule Type | heteromolecule |
Residue Name (RNME) | 7SUI |
Formula | C40H82O20 |
IUPAC InChI Key | AUBYPQZPCKHQGV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C40H82O20/c1-2-42-5-6-44-9-10-46-13-14-48-17-18-50-21-22-52-25-26-54-29-30-56-33-34-58-37-38-60-40-39-59-36-35-57-32-31-55-28-27-53-24-23-51-20-19-49-16-15-47-12-11-45-8-7-43-4-3-41/h41H,2-40H2,1H3 |
IUPAC Name | 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC |
Number of atoms | 142 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341358 |
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 | 0:09:56 (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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