Molecule Type | heteromolecule |
Residue Name (RNME) | 2ZD8 |
Formula | C41H60O14 |
IUPAC InChI Key | RLOIVWPKZYTEIK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C41H60O14/c1-5-39(42)54-33-29-50-25-21-46-17-15-44-19-23-48-27-31-52-37-11-7-35(8-12-37)41(3,4)36-9-13-38(14-10-36)53-32-28-49-24-20-45-16-18-47-22-26-51-30-34-55-40(43)6-2/h5-14H,1-2,15-34H2,3-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CC(=O)OCCOCCOCCOCCOCCOc1ccc(cc1)C(c1ccc(cc1)OCCOCCOCCOCCOCCOC(=O)C=C)(C)C |
Number of atoms | 115 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 351220 |
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 | 0:27:27 (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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