Molecule Type | heteromolecule |
Residue Name (RNME) | MR9K |
Formula | C25H28O11 |
IUPAC InChI Key | MLGAFBJZCAQTKL-FLYQRFDZSA-N |
IUPAC InChI | InChI=1S/C25H28O11/c1-31-13-6-5-11(7-15(13)32-2)14-8-12(27)19-17(35-14)9-16(33-3)20(24(19)34-4)25-23(30)22(29)21(28)18(10-26)36-25/h5-9,18,21-23,25-26,28-30H,10H2,1-4H3/t18-,21-,22+,23-,25+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1OC)c(=O)cc(o2)c1ccc(c(c1)OC)OC |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 609906 |
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 | 0:04:02 (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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