6-(4-Methoxyphenyl)-4-(2-thienylmethyl)-3(2H)-pyridazinone | C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P460
FormulaC16H14N2O2S
IUPAC InChI Key
GQXHSRUPIKGHNA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O2S/c1-20-13-6-4-11(5-7-13)15-10-12(16(19)18-17-15)9-14-3-2-8-21-14/h2-8,10H,9H2,1H3,(H,18,19)
IUPAC Name
6-(4-methoxyphenyl)-4-(thiophen-2-ylmethyl)-2H-pyridazin-3-one
Common Name6-(4-Methoxyphenyl)-4-(2-thienylmethyl)-3(2H)-pyridazinone
Canonical SMILES (Daylight)
COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1cccs1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335328
ChemSpider ID322812
ChEMBL ID 1970289
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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) 1000 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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:56:25 (hh:mm:ss)

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