| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZY7A |
| Formula | C44H90O23 |
| IUPAC InChI Key | RQMJUEUJRZVGMG-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C44H90O23/c45-1-3-47-5-7-49-9-11-51-13-15-53-17-19-55-21-23-57-25-27-59-29-31-61-33-35-63-37-39-65-41-43-67-44-42-66-40-38-64-36-34-62-32-30-60-28-26-58-24-22-56-20-18-54-16-14-52-12-10-50-8-6-48-4-2-46/h45-46H,1-44H2 |
| IUPAC Name | 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
| Common Name | |
| Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO |
| Number of atoms | 157 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1249817 |
| 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 | 0:12:04 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
|---|---|---|---|---|---|---|---|
| 30917 | C44H90O23 | 2-[2-[2-[2-[2-[2-[2- ... | 157 | 0 | ATB | N/A | Compare with |
| 567776 | C44H90O23 | 2-[2-[2-[2-[2-[2-[2- ... | 157 | 0 | ATB | N/A | Compare with |
| 1249817 | C44H90O23 | 2-[2-[2-[2-[2-[2-[2- ... | 157 | 0 | ATB | N/A | Compare with |
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