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

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GE56
FormulaC16H11F3N2O3
IUPAC InChI Key
FFVSQFTYPNKKQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11F3N2O3/c1-23-16-12(18)14(21)11-9(22)5-10(24-15(11)13(16)19)6-2-3-8(20)7(17)4-6/h2-5H,20-21H2,1H3
IUPAC Name
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methoxychromen-4-one
Common Name5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methoxy-4H-chromen-4-one
Canonical SMILES (Daylight)
COc1c(F)c2oc(cc(=O)c2c(c1F)N)c1ccc(c(c1)F)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306470
ChemSpider ID8672468
ChEMBL ID 418324
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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 Time1 day, 23:46:15 (hh:mm:ss)

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