C20H22FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5PTM
FormulaC20H22FN4O
IUPAC InChI Key
KEPXWXFGGBALRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H23FN4O/c21-16-8-2-1-7-15(16)19(26)23-20-22-17-9-3-4-10-18(17)25(20)14-13-24-11-5-6-12-24/h1-4,7-8,10,24H,5-6,9,11-14H2,(H,23,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1F)NC1=[N]=C2C(=CC=CC2)N1CC[NH]1CCCC1
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2028399
ChEMBL ID 3393882
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:16:06 (hh:mm:ss)

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