2-(4-Propylbenzyl)-4,5-dihydro-1H-imidazole | C13H18N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PAUF
FormulaC13H18N2
IUPAC InChI Key
FLZCFXLRFMDTMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N2/c1-2-3-11-4-6-12(7-5-11)10-13-14-8-9-15-13/h4-7H,2-3,8-10H2,1H3,(H,14,15)
IUPAC Name
2-[(4-propylphenyl)methyl]-4,5-dihydro-1H-imidazole
Common Name2-(4-Propylbenzyl)-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
CCCc1ccc(cc1)CC1=NCCN1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230909
ChemSpider ID8711520
ChEMBL ID 73190
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 Time21:33:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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