1-(1-Methyl-1H-indol-7-yl)-3-phenylurea | C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7AKA
FormulaC16H15N3O
IUPAC InChI Key
JQLBOSNKOFUHRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N3O/c1-19-11-10-12-6-5-9-14(15(12)19)18-16(20)17-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,20)
IUPAC Name
Common Name1-(1-Methyl-1H-indol-7-yl)-3-phenylurea
Canonical SMILES (Daylight)
O=C(Nc1cccc2c1n(C)cc2)Nc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303796
ChemSpider ID23112136
ChEMBL ID 12898
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 Time1 day, 11:46:46 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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