C18H18FN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XHK5
FormulaC18H18FN5O
IUPAC InChI Key
JJKPYHMBROEASO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18FN5O/c19-14-4-5-17(20-11-14)23-9-7-22(8-10-23)13-16(25)18-21-12-15-3-1-2-6-24(15)18/h1-6,11-12H,7-10,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CC=[C](=[N]=C1)N1CCN(CC1)CC(=O)C1=[N]=[CH]=c2n1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748892
ChEMBL ID 2377615
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:28:25 (hh:mm:ss)

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