C26H29F | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XXM4
FormulaC26H29F
IUPAC InChI Key
SXGOKAUBXXCAAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H29F/c1-3-5-6-8-21-11-15-23(16-12-21)25-18-17-24(19-26(25)27)22-13-9-20(7-4-2)10-14-22/h9-19H,3-8H2,1-2H3
IUPAC Name
2-fluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)c1ccc(cc1F)c1ccc(cc1)CCC
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1670315
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.
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Data

Current Processing StateCompleted
Total Processing Time0:04:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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