C16H23N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DT6Q
FormulaC16H23N3O2
IUPAC InChI Key
UVANJKIYKMZGRD-QGOAFFKASA-N
IUPAC InChI
InChI=1S/C16H23N3O2/c1-10(2)16(21)19-18-13(5)9-15(20)17-14-7-6-11(3)8-12(14)4/h6-8,10H,9H2,1-5H3,(H,17,20)(H,19,21)/b18-13+
IUPAC Name
N-(2,4-dimethylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide (3E)-N-(2,4-dimethylphenyl)-3-(2-methylpropanoylhydrazinylidene)butanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1C)C)C/C(=N/NC(=O)C(C)C)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824597
ChEMBL ID 3213040
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 Time1:12:23 (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