C21H24O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YVIO
FormulaC21H24O
IUPAC InChI Key
QRMMWBMCJKXXKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H24O/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)22-4-2/h8-11,14-17H,3-7H2,1-2H3
IUPAC Name
1-[2-(4-ethoxyphenyl)ethynyl]-4-pentylbenzene
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)C#Cc1ccc(cc1)OCC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1670830
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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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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:26:38 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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