5-(4-Ethylbenzyl)-1,3-benzenediamine | C15H18N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EG0L
FormulaC15H18N2
IUPAC InChI Key
YZDHLXGVEKRGCJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N2/c1-2-11-3-5-12(6-4-11)7-13-8-14(16)10-15(17)9-13/h3-6,8-10H,2,7,16-17H2,1H3
IUPAC Name
Common Name5-(4-Ethylbenzyl)-1,3-benzenediamine
Canonical SMILES (Daylight)
CCc1ccc(cc1)Cc1cc(N)cc(c1)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338941
ChemSpider ID31120979
ChEMBL ID 2234255
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 Time20:26:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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