Molecule Type | heteromolecule |
Residue Name (RNME) | E5J0 |
Formula | C45H80O20 |
IUPAC InChI Key | FBCMZJMCMHVMIH-LFRPXJKYSA-N |
IUPAC InChI | InChI=1S/C45H80O20/c1-34(35(47)53-7)29-42(3,37(49)55-9)31-44(5,39(51)57-11)33-45(6,40(52)58-12)32-43(4,38(50)56-10)30-41(2,36(48)54-8)13-15-59-17-19-61-21-23-63-25-27-65-28-26-64-24-22-62-20-18-60-16-14-46/h34,46H,13-33H2,1-12H3/t34-,41-,42-,43-,44+,45+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC)(C[C@@](C)(C[C@](C[C@@](C)(C[C@](C[C@@H](C(=O)OC)C)(C(=O)OC)C)C(=O)OC)(C(=O)OC)C)C(=O)OC)C |
Number of atoms | 145 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330929 |
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 | 0:06:10 (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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