Molecule Type | heteromolecule |
Residue Name (RNME) | 64AM |
Formula | C22H14O6 |
IUPAC InChI Key | TXVAHWOABLOYCD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3 |
IUPAC Name | 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
Common Name | 1,1'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-5,5',8,8'-tetrone |
Canonical SMILES (Daylight) | CC1=CC(=O)c2c(O)c(ccc2C1=O)c1ccc2c(c1O)C(=O)C=C(C)C2=O |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569441 |
ChemSpider ID | 129378 |
ChEMBL ID | 2023568 |
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 | 10:58:09 (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