Molecule Type | heteromolecule |
Residue Name (RNME) | 9Z59 |
Formula | C14H14O7 |
IUPAC InChI Key | BYJLZPMOWLFPNJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14O7/c1-20-9-3-4-10(21-2)11-7(9)5-14(12(16)17,13(18)19)6-8(11)15/h3-4H,5-6H2,1-2H3,(H,16,17)(H,18,19) |
IUPAC Name | 5,8-dimethoxy-4-oxo-1,3-dihydronaphthalene-2,2-dicarboxylic acid |
Common Name | 5,8-Dimethoxy-4-oxo-3,4-dihydro-2,2(1H)-naphthalenedicarboxylicacid |
Canonical SMILES (Daylight) | COc1ccc(c2c1CC(CC2=O)(C(=O)O)C(=O)O)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335619 |
ChemSpider ID | 318164 |
ChEMBL ID | 1978528 |
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 | 1 day, 12:22:00 (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