C19H20N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JVMP
FormulaC19H20N2O2
IUPAC InChI Key
MJJPVBPYKNPLLL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N2O2/c1-13-8-4-6-10-15(13)20-17(22)12-21-16-11-7-5-9-14(16)19(2,3)18(21)23/h4-11H,12H2,1-3H3,(H,20,22)
IUPAC Name
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-(2-methylphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CN1c2ccccc2C(C1=O)(C)C)Nc1ccccc1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727236
ChEMBL ID 1494401
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:40:18 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use