C18H17N3O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AVFU
FormulaC18H17N3O3S
IUPAC InChI Key
PYEVPYUJODNXTP-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C18H17N3O3S/c1-12-16(17(23)21(19(12)2)13-7-4-3-5-8-13)20-15(22)11-25-18(20)14-9-6-10-24-14/h3-10,18H,11H2,1-2H3/t18-/m1/s1
IUPAC Name
4-[(2R)-2-furan-2-yl-4-oxo-1,3-thiazolidin-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
Common Name
Canonical SMILES (Daylight)
O=C1CS[C@@H](N1c1c(C)n(n(c1=O)c1ccccc1)C)c1ccco1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572412
ChEMBL ID 1305845
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 Time1:52:08 (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