1-Benzyl-3-(3-methoxyphenyl)urea | C15H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)23S3
FormulaC15H16N2O2
IUPAC InChI Key
MEJZUDISYWISBC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N2O2/c1-19-14-9-5-8-13(10-14)17-15(18)16-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,16,17,18)
IUPAC Name
Common Name1-Benzyl-3-(3-methoxyphenyl)urea
Canonical SMILES (Daylight)
COc1cccc(c1)NC(=O)NCc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307217
ChemSpider ID2101078
ChEMBL ID 74643
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, 11:18:29 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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