Molecule Type | heteromolecule |
Residue Name (RNME) | Y80G |
Formula | C22H16O4 |
IUPAC InChI Key | NQWPVDNYXWMQGJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H16O4/c1-26-22(25)17-12-14-7-3-5-9-16(14)20(21(17)24)19-15-8-4-2-6-13(15)10-11-18(19)23/h2-12,23-24H,1H3 |
IUPAC Name | methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)c1cc2ccccc2c(c1O)c1c(O)ccc2c1cccc2 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572457 |
ChEMBL ID | 1306896 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 3:19:27 (hh:mm:ss) |
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