[4-(2-Hydroxy-5-methoxybenzoyl)-1H-pyrazol-1-yl](2-thienyl)methanone | C16H12N2O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VII4
FormulaC16H12N2O4S
IUPAC InChI Key
NMFDPPAYWSPLCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12N2O4S/c1-22-11-4-5-13(19)12(7-11)15(20)10-8-17-18(9-10)16(21)14-3-2-6-23-14/h2-9,19H,1H3
IUPAC Name
(2-hydroxy-5-methoxyphenyl)-[1-(thiophene-2-carbonyl)pyrazol-4-yl]methanone
Common Name[4-(2-Hydroxy-5-methoxybenzoyl)-1H-pyrazol-1-yl](2-thienyl)methanone
Canonical SMILES (Daylight)
COc1ccc(c(c1)C(=O)c1cnn(c1)C(=O)c1cccs1)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337963
ChemSpider ID3975526
ChEMBL ID 2097861
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 day, 11:26:29 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation