Molecule Type | heteromolecule |
Residue Name (RNME) | 1XJ9 |
Formula | C36H74O19 |
IUPAC InChI Key | WPTOGBNHVWOHQK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C36H74O19/c37-1-3-39-5-7-41-9-11-43-13-15-45-17-19-47-21-23-49-25-27-51-29-31-53-33-35-55-36-34-54-32-30-52-28-26-50-24-22-48-20-18-46-16-14-44-12-10-42-8-6-40-4-2-38/h37-38H,1-36H2 |
IUPAC Name | 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Number of atoms | 129 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458732 |
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 | 0:05:06 (hh:mm:ss) |
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