C19H14FN7O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9Q6L
FormulaC19H14FN7O2
IUPAC InChI Key
JMJRKGSRHKDTOT-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C19H14FN7O2/c20-12-4-11(7-21-8-12)10-5-13(17-22-2-1-3-23-17)16-14(6-10)24-18(26-16)27-19(28)25-15-9-29-15/h1-8,15,26H,9H2,(H2,25,27,28)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=[N]=[C]2=CC(=CC(=C2N1)[C]1=[N]=CC=[CH]=[N]=1)C1=CC(=[CH]=[N]=C1)F)N[C@@H]1CO1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755113
ChEMBL ID 3356988
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time4:16:20 (hh:mm:ss)

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