Molecule Type | heteromolecule |
Residue Name (RNME) | UH5B |
Formula | C77H144O27 |
IUPAC InChI Key | IQAARQLEYFCLJV-BPJGODHISA-N |
IUPAC InChI | InChI=1S/C77H144O27/c1-13-19-27-99-67(79)66(7)61-74(9,69(81)101-29-21-15-3)63-76(11,71(83)103-31-23-17-5)65-77(12,72(84)104-32-24-18-6)64-75(10,70(82)102-30-22-16-4)62-73(8,68(80)100-28-20-14-2)25-33-85-35-37-87-39-41-89-43-45-91-47-49-93-51-53-95-55-57-97-59-60-98-58-56-96-54-52-94-50-48-92-46-44-90-42-40-88-38-36-86-34-26-78/h66,78H,13-65H2,1-12H3/t66-,73-,74-,75-,76+,77+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OCCCC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OCCCC)C)(C(=O)OCCCC)C)C(=O)OCCCC)(C(=O)OCCCC)C)C(=O)OCCCC)C |
Number of atoms | 248 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330936 |
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 | 0:50:11 (hh:mm:ss) |
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