C20H20ClFN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3JX6
FormulaC20H20ClFN3O2
IUPAC InChI Key
DWANTXTWBWYARG-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C20H20ClFN3O2/c21-16-6-1-2-7-17(16)23-8-10-24(11-9-23)18-13-19(26)25(20(18)27)15-5-3-4-14(22)12-15/h1-7,12,18,24H,8-11,13H2/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)N1C(=O)C[C@H](C1=O)[NH]1CCN(CC1)c1ccccc1Cl
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID1937064
ChEMBL ID 1549218
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time3:12:03 (hh:mm:ss)

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