N-Methyl-4-[(phenylcarbamoyl)amino]benzamide | C15H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XCW7
FormulaC15H15N3O2
IUPAC InChI Key
WBROORVABHRFDD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3O2/c1-16-14(19)11-7-9-13(10-8-11)18-15(20)17-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)(H2,17,18,20)
IUPAC Name
N-methyl-4-(phenylcarbamoylamino)benzamide
Common NameN-Methyl-4-[(phenylcarbamoyl)amino]benzamide
Canonical SMILES (Daylight)
CNC(=O)c1ccc(cc1)NC(=O)Nc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328637
ChemSpider ID634309
ChEMBL ID 1565857
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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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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:24:41 (hh:mm:ss)

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Calculated Solvation Free Energy

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