Molecule Type | heteromolecule |
Residue Name (RNME) | 1B8Z |
Formula | C18H38O10 |
IUPAC InChI Key | YZUUTMGDONTGTN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2 |
IUPAC Name | 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
Common Name | 3,6,9,12,15,18,21,24-Octaoxahexacosane-1,26-diol |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCO |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369825 |
ChemSpider ID | 4701 |
PDB hetId | 2PE |
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 | 0:10:23 (hh:mm:ss) |
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