C22H22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)98IN
FormulaC22H22
IUPAC InChI Key
DOTOVEIVWNKSJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H22/c1-3-5-7-19-9-13-21(14-10-19)17-18-22-15-11-20(12-16-22)8-6-4-2/h3-4,9-16H,1-2,5-8H2
IUPAC Name
1-but-3-enyl-4-[2-(4-but-3-enylphenyl)ethynyl]benzene
Common Name
Canonical SMILES (Daylight)
C=CCCc1ccc(cc1)C#Cc1ccc(cc1)CCC=C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1670825
Visibility Public
Molecule Tags

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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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:

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 Time1:28:05 (hh:mm:ss)

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