Molecule Type | heteromolecule |
Residue Name (RNME) | L4U7 |
Formula | C46H92O10S4 |
IUPAC InChI Key | DXJLUERTHGNBII-OVBCPKELSA-N |
IUPAC InChI | InChI=1S/C46H92O10S4/c47-43(40-58-32-20-16-12-8-4-1-3-7-11-15-19-31-57)35-52-27-23-50-24-28-53-36-44(48)41-59-33-21-17-13-9-5-2-6-10-14-18-22-34-60-42-45(49)37-54-29-25-51-26-30-55-38-46-39-56-46/h43-49,57H,1-42H2/t43-,44-,45-,46+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SCCCCCCCCCCCCCSC[C@@H](COCCOCCOC[C@H](CSCCCCCCCCCCCCCSC[C@@H](COCCOCCOC[C@H]1CO1)O)O)O |
Number of atoms | 152 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598073 |
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 | 0:20:09 (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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