5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)-4H-chromen-4-one | C16H11F3N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NGN9
FormulaC16H11F3N2O3
IUPAC InChI Key
PLLQRBXKCHPJQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11F3N2O3/c17-8-3-6(1-2-9(8)20)11-4-10(23)12-15(21)13(18)7(5-22)14(19)16(12)24-11/h1-4,22H,5,20-21H2
IUPAC Name
Common Name5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-(hydroxymethyl)-4H-chromen-4-one
Canonical SMILES (Daylight)
OCc1c(F)c2oc(cc(=O)c2c(c1F)N)c1ccc(c(c1)F)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306485
ChemSpider ID8910907
ChEMBL ID 293646
Visibility Public
Molecule Tags

Force Field Parameters

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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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 Time2 days, 2:38:24 (hh:mm:ss)

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