Molecule Type | heteromolecule |
Residue Name (RNME) | 4KQP |
Formula | C18H14O3 |
IUPAC InChI Key | DNEWINHTWSXKJK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H14O3/c19-18(20)15-8-3-5-13(11-15)12-21-17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,12H2,(H,19,20) |
IUPAC Name | 3-(naphthalen-1-yloxymethyl)benzoic acid |
Common Name | 3-[(1-Naphthyloxy)methyl]benzoicacid |
Canonical SMILES (Daylight) | OC(=O)c1cc(COc2cccc3c2cccc3)ccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323240 |
ChemSpider ID | 778642 |
ChEMBL ID | 1404550 |
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 | 11:13:39 (hh:mm:ss) |
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