C18H17FN6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YBS8
FormulaC18H17FN6O2
IUPAC InChI Key
UFPKEXXCLVTSBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17FN6O2/c1-23(2)18(26)24-8-13-14(16-21-17(27-22-16)10-6-7-10)20-9-25(13)12-5-3-4-11(19)15(12)24/h3-5,9-10H,6-8H2,1-2H3
IUPAC Name
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-fluoro-N,N-dimethyl-4H-imidazo[5,1-c]quinoxaline-5-carboxamide
Common Name
Canonical SMILES (Daylight)
CN(C(=O)N1CC2=[C](=[N]=CN2c2c1c(F)ccc2)[C]1=NOC(=[N]=1)C1CC1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769378
ChEMBL ID 48377
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3:29:26 (hh:mm:ss)

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