Molecule Type | heteromolecule |
Residue Name (RNME) | IJ51 |
Formula | C32H26N2O8 |
IUPAC InChI Key | RFWZOAZAZDNZEU-WBWMHPCXSA-N |
IUPAC InChI | InChI=1S/C32H26N2O8/c1-40-25-16-18(8-12-21(25)35)10-14-23(37)28-24(15-11-19-9-13-22(36)26(17-19)41-2)42-31-29(30(38)33-32(39)34-31)27(28)20-6-4-3-5-7-20/h3-17,27,35-36H,1-2H3,(H2,33,34,38,39)/b14-10+,15-11+/t27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1OC)/C=C/C(=O)C1=C(/C=C/c2cc(c(cc2)O)OC)Oc2c([C@@H]1c1ccccc1)c(=O)[nH]c(=O)[nH]2 |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332015 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:04:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted