2-(2-Furoylamino)-4-phenyl-3-thiophenecarboxylicacid | C16H11NO4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FDGE
FormulaC16H11NO4S
IUPAC InChI Key
XRPPCBRVBFSZKT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11NO4S/c18-14(12-7-4-8-21-12)17-15-13(16(19)20)11(9-22-15)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
IUPAC Name
2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
Common Name2-(2-Furoylamino)-4-phenyl-3-thiophenecarboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1c(scc1c1ccccc1)NC(=O)c1ccco1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID241937
ChemSpider ID562111
ChEMBL ID 1324618
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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) 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.

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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