Molecule Type | heteromolecule |
Residue Name (RNME) | SRLM |
Formula | C34H65O11 |
IUPAC InChI Key | YGTHRHCKLXQBIA-YUOZDTHBSA-N |
IUPAC InChI | InChI=1S/C34H66O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(38)43-27-25-40-28-30(41-22-19-36)34-33(44-23-20-37)31(29-45-34)42-26-24-39-21-18-35/h9-10,30-38H,2-8,11-29H2,1H3/b10-9-/t30-,31+,32-,33+,34-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCO[C@@H]([C@H]1OC[C@@H]([C@@H]1OCCO)OCCOCCO)COCCO[C@H](CCCCCCC/C=C\CCCCCCCC)O |
Number of atoms | 110 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 613285 |
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 | 0:21:04 (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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