1-(4-Biphenylyl)-3-(2-chloroethyl)urea | C15H15ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FNLT
FormulaC15H15ClN2O
IUPAC InChI Key
OWJDRIAQLQIVDG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15ClN2O/c16-10-11-17-15(19)18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)
IUPAC Name
Common Name1-(4-Biphenylyl)-3-(2-chloroethyl)urea
Canonical SMILES (Daylight)
ClCCNC(=O)Nc1ccc(cc1)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274873
ChemSpider ID24698952
ChEMBL ID 477811
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:15:45 (hh:mm:ss)

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