Molecule Type | heteromolecule |
Residue Name (RNME) | XZNE |
Formula | C32H60O14 |
IUPAC InChI Key | GKEDYFLHFRMXEB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-31(37)32(38,27-29(33)34)28-30(35)36/h38H,2-28H2,1H3,(H,33,34)(H,35,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(CC(=O)O)(CC(=O)O)O |
Number of atoms | 106 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364796 |
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 | 3:08:08 (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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