2-[(2-Biphenylyloxy)methyl]-4,5-dihydro-1H-imidazole | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1WHX
FormulaC16H16N2O
IUPAC InChI Key
BPRZPBVOIULUSI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)19-12-16-17-10-11-18-16/h1-9H,10-12H2,(H,17,18)
IUPAC Name
Common Name2-[(2-Biphenylyloxy)methyl]-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
c1ccc(c(c1)OCC1=NCCN1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303831
ChemSpider ID23113236
ChEMBL ID 13789
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 Time1 day, 16:51:16 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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