Molecule Type | heteromolecule |
Residue Name (RNME) | 01B4 |
Formula | C44H76O14 |
IUPAC InChI Key | OENWIBDLVPIYDM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C44H76O14/c1-3-5-12-25-39(46)53-32-20-7-14-27-41(48)55-34-22-9-16-29-43(50)57-36-24-11-18-31-44(51)58-37-23-10-17-30-42(49)56-35-21-8-15-28-40(47)54-33-19-6-13-26-38(45)52-4-2/h3-37H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC |
Number of atoms | 134 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 25630 |
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 | 0:07:12 (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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