C17H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JGZ9
FormulaC17H14N2O2S
IUPAC InChI Key
RFTSIDQYNWFCAX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N2O2S/c20-11-13-6-7-15(21-13)16-17-14(8-9-22-17)19(18-16)10-12-4-2-1-3-5-12/h1-9,20H,10-11H2
IUPAC Name
[5-[1-(phenylmethyl)thieno[2,3-d]pyrazol-3-yl]furan-2-yl]methanol
Common Name
Canonical SMILES (Daylight)
OCc1ccc(o1)c1nn(c2c1scc2)Cc1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371177
ChEMBL ID 1098956
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:20:00 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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