2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine | C15H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BF5Z
FormulaC15H13N3O2
IUPAC InChI Key
HWCNFPHKCUXKOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O2/c1-19-12-7-5-11(6-8-12)10-14-17-15(18-20-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3
IUPAC Name
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyridine
Common Name2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine
Canonical SMILES (Daylight)
COc1ccc(cc1)CC1=[N]=[C](=NO1)[C]1=CC=CC=[N]=1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248140
ChemSpider ID923397
ChEMBL ID 1578077
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:09:01 (hh:mm:ss)

ATB Pipeline Setting

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