C23H20FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XV01
FormulaC23H20FN3O
IUPAC InChI Key
HROHUNCMAAAIGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H20FN3O/c24-19-8-5-17(6-9-19)15-27-16-18(21-3-1-2-4-22(21)27)7-10-23(28)26-20-11-13-25-14-12-20/h1-6,8-9,11-14,16H,7,10,15H2,(H,26,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=CC=[N]=[CH]=C1)CCc1cn(c2c1cccc2)Cc1ccc(cc1)F
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048744
ChEMBL ID 158609
Visibility Public
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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 Time3:25:54 (hh:mm:ss)

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