Molecule Type | heteromolecule |
Residue Name (RNME) | Z6Q9 |
Formula | C85H160O31 |
IUPAC InChI Key | ZUAKZJNYLMKTJC-XYZMHDCASA-N |
IUPAC InChI | InChI=1S/C85H160O31/c1-13-19-27-111-75(87)74(7)69-82(9,77(89)113-29-21-15-3)71-84(11,79(91)115-31-23-17-5)73-85(12,80(92)116-32-24-18-6)72-83(10,78(90)114-30-22-16-4)70-81(8,76(88)112-28-20-14-2)25-33-93-35-37-95-39-41-97-43-45-99-47-49-101-51-53-103-55-57-105-59-61-107-63-65-109-67-68-110-66-64-108-62-60-106-58-56-104-54-52-102-50-48-100-46-44-98-42-40-96-38-36-94-34-26-86/h74,86H,13-73H2,1-12H3/t74-,81-,82-,83-,84+,85+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[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 | 276 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 330935 |
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 | 1:06:12 (hh:mm:ss) |
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