Molecule Type | heteromolecule |
Residue Name (RNME) | X10L |
Formula | C50H102O21 |
IUPAC InChI Key | YKPZTJLOUQKMHH-CJYQPKNTSA-N |
IUPAC InChI | InChI=1S/C50H102O21/c1-41(31-61-28-27-59-24-23-57-21-19-55-17-15-53-13-11-51)63-33-43(3)65-35-45(5)67-37-47(7)69-39-49(9)71-40-50(10)70-38-48(8)68-36-46(6)66-34-44(4)64-32-42(2)62-30-29-60-26-25-58-22-20-56-18-16-54-14-12-52/h41-52H,11-40H2,1-10H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)COCCOCCOCCOCCOCCO |
Number of atoms | 173 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304085 |
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 | 0:56:10 (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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