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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 | Template |
Total Processing Time | 1:30:00 (hh:mm:ss) |
Error recorded | Unsupported bond length encountered: 0.34nm (C23-H19). This often indicates there is an error in the submitted structure. |
Molecule Type | heteromolecule |
Residue Name (RNME) | 3UZS |
Formula | C25H28O6 |
IUPAC InChI Key | ZMBQEGKLGRIRGK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H28O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h7-8,11-13,26-28H,5-6,9-10H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c2c1OC(C)(C)CC2)O)C |
Number of atoms | 59 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 1625342 |
Visibility | Public |
Molecule Tags |
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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.