C20H15N3O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0LV0
FormulaC20H15N3O4S
IUPAC InChI Key
YJJFIEWSHSDYRZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N3O4S/c1-26-13-8-6-12(7-9-13)22-20-23-18(21)17(28-20)16(24)14-10-11-4-2-3-5-15(11)27-19(14)25/h2-10,22H,21H2,1H3
IUPAC Name
3-[4-amino-2-[(4-methoxyphenyl)amino]1,3-thiazole-5-carbonyl]chromen-2-one
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC1=[N]=[C](=C(S1)C(=O)c1cc2ccccc2oc1=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741590
ChEMBL ID 1977276
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 Time5:13:55 (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