C20H22FN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XVG7
FormulaC20H22FN2O
IUPAC InChI Key
ZLPHSTIVSJVVDA-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H22FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12,23H,3,10-11,14H2,1-2H3/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc2c(c1)CO[C@]2(CCC[NH+](C)C)c1ccc(cc1)F
Number of atoms46
Net Charge1
Forcefieldmultiple
Molecule ID574000
Clinical Phase (ChEMBL) 4
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time10 days, 14:23:44 (hh:mm:ss)

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