C19H19ClN2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYM4
FormulaC19H19ClN2O
IUPAC InChI Key
LBNDJXQGWWNZCW-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C19H19ClN2O/c1-12-7-8-14(9-16(12)20)18-10-19(21-11-13(2)23)15-5-3-4-6-17(15)22-18/h3-10,13,21,23H,11H2,1-2H3/t13-/m0/s1
IUPAC Name
(2S)-1-[[2-(3-chloro-4-methylphenyl)quinolin-4-yl]amino]propan-2-ol
Common Name
Canonical SMILES (Daylight)
C[C@@H](CNC1=CC(=[N]=[C]2=CC=CC=C12)c1ccc(c(c1)Cl)C)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402014
ChEMBL ID 430457
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 Time2:21:50 (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