1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazole | C14H18N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2APL
FormulaC14H18N2O
IUPAC InChI Key
KVJAESIMJUEEIH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19N2O/c1-12-4-5-14(10-13(12)2)17-9-3-7-16-8-6-15-11-16/h4-6,10-11H,3,7-9H2,1-2H3
IUPAC Name
Common Name1-[3-(3,4-Dimethylphenoxy)propyl]-1H-imidazole
Canonical SMILES (Daylight)
Cc1c(cc(cc1)OCCCN1C=[N]=CC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326296
ChemSpider ID2120431
ChEMBL ID 1492700
Visibility Public
Molecule Tags

Force Field Parameters

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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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.

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Data

Current Processing StateCompleted
Total Processing Time23:18:52 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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