C18H16FN7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IR1V
FormulaC18H16FN7O
IUPAC InChI Key
ICYQEJICAHPWGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16FN7O/c1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26/h3-10,24H,2H2,1H3,(H2,21,25,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNC(=O)NC1=[N]=[C]2=CC(=C(C(=C2N1)n1cccn1)F)C1=CC=[CH]=[N]=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755119
ChEMBL ID 3356997
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:17:51 (hh:mm:ss)

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