5-[2-(4-Methoxyphenyl)ethyl]-1,3-benzenediol | C15H16O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RDED
FormulaC15H16O3
IUPAC InChI Key
IESUMHOMOBBTGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h4-10,16-17H,2-3H2,1H3
IUPAC Name
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-diol
Common Name5-[2-(4-Methoxyphenyl)ethyl]-1,3-benzenediol
Canonical SMILES (Daylight)
COc1ccc(cc1)CCc1cc(O)cc(c1)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274426
ChemSpider ID9486079
ChEMBL ID 444723
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 0:09:21 (hh:mm:ss)

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Calculated Solvation Free Energy

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