C18H17FN8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JXE0
FormulaC18H17FN8O2
IUPAC InChI Key
OPDPICGOZXKSOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17FN8O2/c1-25-9-13(8-21-25)7-20-17(28)15-6-16(24-23-15)26-11-22-27(18(26)29)10-12-2-4-14(19)5-3-12/h2-6,8-9,11H,7,10H2,1H3,(H,20,28)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)Cn1ncn(c1=O)c1n[nH]c(c1)C(=O)NCc1cnn(c1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960715
ChEMBL ID 3394701
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 Time1:10:16 (hh:mm:ss)

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