1,1':4',1''-Terphenyl-3,4''-diol | C18H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PVFH
FormulaC18H14O2
IUPAC InChI Key
RPJZTMNVHGSNCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14O2/c19-17-10-8-14(9-11-17)13-4-6-15(7-5-13)16-2-1-3-18(20)12-16/h1-12,19-20H
IUPAC Name
Common Name1,1':4',1''-Terphenyl-3,4''-diol
Canonical SMILES (Daylight)
Oc1ccc(cc1)c1ccc(cc1)c1cccc(c1)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275279
ChemSpider ID24691275
ChEMBL ID 459976
Visibility Public
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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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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, 9:07:06 (hh:mm:ss)

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