C19H19N3OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)69K9
FormulaC19H19N3OS
IUPAC InChI Key
GPJGQJWUWZTGPT-SFQUDFHCSA-N
IUPAC InChI
InChI=1S/C19H19N3OS/c1-13-5-4-6-15(11-13)20-19-21-18(23)17(24-19)12-14-7-9-16(10-8-14)22(2)3/h4-12H,1-3H3,(H,20,21,23)/b17-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)/N=C/1\NC(=O)/C(=C\c2ccc(cc2)N(C)C)/S1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713826
ChEMBL ID 581456
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 Time2:48:13 (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