Molecule Type | heteromolecule |
Residue Name (RNME) | 0YP4 |
Formula | C45H84O15 |
IUPAC InChI Key | FYVOLHPRTIDQGV-PCXLNJOOSA-N |
IUPAC InChI | InChI=1S/C45H84O15/c1-9-13-19-57-39(47)38(5)35-44(7,41(49)59-21-15-11-3)37-45(8,42(50)60-22-16-12-4)36-43(6,40(48)58-20-14-10-2)17-23-51-25-27-53-29-31-55-33-34-56-32-30-54-28-26-52-24-18-46/h38,46H,9-37H2,1-8H3/t38-,43-,44+,45+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OCCCC)(C[C@@](C(=O)OCCCC)(C[C@](C(=O)OCCCC)(C[C@@H](C(=O)OCCCC)C)C)C)C |
Number of atoms | 144 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 462278 |
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 | 0:13:08 (hh:mm:ss) |
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