Molecule Type | heteromolecule |
Residue Name (RNME) | KEGV |
Formula | C25H26O4 |
IUPAC InChI Key | ZBHUUXLHDOUMKM-REZTVBANSA-N |
IUPAC InChI | InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+ |
IUPAC Name | |
Common Name | 3-{3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-hydroxyphenyl-7-hydroxy-4H-chromen-4-one |
Canonical SMILES (Daylight) | C/C(=C\Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)/CCC=C(C)C |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545188 |
ChemSpider ID | 22913562 |
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 | 0:03:08 (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