C19H17BrClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F7A6
FormulaC19H17BrClN3O3
IUPAC InChI Key
DRPRPWNRGAYRFN-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C19H17BrClN3O3/c1-11-3-8-15(14(20)9-11)22-16(25)10-24-17(26)19(2,23-18(24)27)12-4-6-13(21)7-5-12/h3-9H,10H2,1-2H3,(H,22,25)(H,23,27)/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1Br)C)CN1C(=O)N[C@](C1=O)(C)c1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801143
ChEMBL ID 1510908
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 Time6:44:06 (hh:mm:ss)

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