C17H13BrFNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KA7L
FormulaC17H13BrFNO3
IUPAC InChI Key
XMNVSOGTRKLASW-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H13BrFNO3/c18-9-5-8(1-2-10(9)19)15-16-11(3-4-13(16)21)20-12-6-23-7-14(22)17(12)15/h1-2,5,15,22H,3-4,6-7H2/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC1=C2C(=[N]=[C]3=C([C@@H]2c2ccc(c(c2)Br)F)C(=O)CC3)COC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID354272
ChEMBL ID 321210
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 Time1 day, 16:10:09 (hh:mm:ss)

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