C24H23N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CICD
FormulaC24H23N
IUPAC InChI Key
AITQOXOBSMXBRV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3
IUPAC Name
4-[4-(4-pentylphenyl)phenyl]benzonitrile
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1651589
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 Time5:18:11 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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