C26H20N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XG8Y
FormulaC26H20N2
IUPAC InChI Key
VETPHHXZEJAYOB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H20N2/c1-3-7-21-17-25(11-9-19(21)5-1)27-23-13-15-24(16-14-23)28-26-12-10-20-6-2-4-8-22(20)18-26/h1-18,27-28H
IUPAC Name
N,N'-di(naphthalen-2-yl)benzene-1,4-diamine
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID1156756
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9:54:04 (hh:mm:ss)

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