Molecule Type | heteromolecule |
Residue Name (RNME) | 0FSX |
Formula | C17H11Cl2NO2 |
IUPAC InChI Key | JCNQRUKXMATXLL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H12Cl2NO2/c18-16-14(10-1-5-12(21)6-2-10)9-15(17(19)20-16)11-3-7-13(22)8-4-11/h1-9,14,21-22H |
IUPAC Name | |
Common Name | 4,4'-(2,6-Dichloro-3,5-pyridinediyl)diphenol |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C1=CC(=[C](=[N]=C1Cl)Cl)c1ccc(cc1)O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230705 |
ChemSpider ID | 23159374 |
ChEMBL ID | 302012 |
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 | 1 day, 17:08:03 (hh:mm:ss) |
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