C13H16N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AVG1
FormulaC13H16N4
IUPAC InChI Key
OFNIQMIIPMLSLG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N4/c1(6-16-12-2-8-14-9-3-12)7-17-13-4-10-15-11-5-13/h2,4,8-11,16-17H,1,3,5-7H2
IUPAC Name
N,N'-di(pyridin-4-yl)propane-1,3-diamine
Common Name
Canonical SMILES (Daylight)
C(CNC1=CC=[N]=[CH]=C1)CNC1=CC=[N]=[CH]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231255
ChEMBL ID 83857
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 Time34 days, 22:59:59 (hh:mm:ss)

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