C18H19N3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EDGV
FormulaC18H19N3O2S
IUPAC InChI Key
NWPBIINCRFZSIN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-4-23-13-8-6-5-7-12(13)21-17(22)16-15(19)14-10(2)9-11(3)20-18(14)24-16/h5-9H,4,19H2,1-3H3,(H,21,22)
IUPAC Name
3-amino-N-(2-ethoxyphenyl)-4,6-dimethylthieno[5,4-b]pyridine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NC(=O)c1sc2=[N]=[C](=CC(=c2c1N)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719535
ChEMBL ID 1332246
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 Time2:04:39 (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