ethynylbenzene | C8H5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EEDK
FormulaC8H5
IUPAC InChI Key
UEXCJVNBTNXOEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
IUPAC Name
Ethynylbenzene
Common Nameethynylbenzene
Canonical SMILES (Daylight)
C#Cc1ccccc1
Number of atoms13
Net Charge-1
Forcefieldmultiple
Molecule ID30584
ChemSpider ID10633959
ChEMBL ID 234833
Visibility Public
Molecule Tags Marenich et al.

Format

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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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 Time4:43:15 (hh:mm:ss)

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