Phenylenediamine | C6H8N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F025
FormulaC6H8N2
IUPAC InChI Key
GEYOCULIXLDCMW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
IUPAC Name
benzene-1,2-diamine
Common NamePhenylenediamine
Canonical SMILES (Daylight)
Nc1ccccc1N
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID263
ChemSpider ID13837582
ChEMBL ID 70582
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) 1000 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 Time4:00:02 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation 
423849 C6H8N2 benzene-1,2-diamine 16 0 ATB
459297 C6H8N2 benzene-1,2-diamine 16 2 ATB
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Experimental Solvation Free Energies (0-0 of 0)

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