Molecule Type | heteromolecule |
Residue Name (RNME) | OMGH |
Formula | C26H30O8 |
IUPAC InChI Key | JJEBFUXIGCYODM-LDVJMBRRSA-N |
IUPAC InChI | InChI=1S/C26H30O8/c27-16-20(32-24(29)18-10-4-1-5-11-18)23(33-25(30)19-12-6-2-7-13-19)22(28)21-17-31-26(34-21)14-8-3-9-15-26/h1-2,4-7,10-13,20-23,27-28H,3,8-9,14-17H2/t20-,21+,22+,23+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@@H]([C@H]([C@@H]1COC2(O1)CCCCC2)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1 |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298933 |
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 | 0:04:09 (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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