C17H12BrFN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3UQ7
FormulaC17H12BrFN4O
IUPAC InChI Key
HOJDAERKKMCLGG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12BrFN4O/c1-2-16(24)22-10-4-6-15-12(7-10)17(21-9-20-15)23-11-3-5-14(19)13(18)8-11/h2-9,23H,1H2,(H,22,24)
IUPAC Name
N-[4-[(3-bromo-4-fluorophenyl)amino]quinazolin-6-yl]prop-2-enamide
Common Name
Canonical SMILES (Daylight)
C=CC(=O)NC1=CC=[C]2=[N]=[CH]=[N]=C(C2=C1)Nc1ccc(c(c1)Br)F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350754
ChEMBL ID 280757
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:40:04 (hh:mm:ss)

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