2-{(E)-[(2,5-Dimethylphenyl)hydrazono]methylphenol | C15H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UZH4
FormulaC15H16N2O
IUPAC InChI Key
PUKSATUSCRQLEE-MHWRWJLKSA-N
IUPAC InChI
InChI=1S/C15H16N2O/c1-11-7-8-12(2)14(9-11)17-16-10-13-5-3-4-6-15(13)18/h3-10,17-18H,1-2H3/b16-10+
IUPAC Name
Common Name2-{(E)-[(2,5-Dimethylphenyl)hydrazono]methylphenol
Canonical SMILES (Daylight)
Cc1ccc(c(c1)N/N=C/c1ccccc1O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299072
ChemSpider ID58116837
ChEMBL ID 3330830
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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, 18:20:13 (hh:mm:ss)

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