3,3'-pyridine-3,5-diyldiphenol | C17H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5K0G
FormulaC17H13NO2
IUPAC InChI Key
YOODZYAGFOJOHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14NO2/c19-16-5-1-3-12(8-16)14-7-15(11-18-10-14)13-4-2-6-17(20)9-13/h1-11,14,19-20H
IUPAC Name
Common Name3,3'-pyridine-3,5-diyldiphenol
Canonical SMILES (Daylight)
Oc1cccc(c1)C1=CC(=[CH]=[N]=C1)c1cccc(c1)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230714
ChemSpider ID23159534
ChEMBL ID 66548
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:22:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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