C18H21Cl2N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6ZXF
FormulaC18H21Cl2N2O
IUPAC InChI Key
PCPPVOCATJRXQQ-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C18H21Cl2N2O/c1-11(2)21-9-14(23)10-22-17-5-3-12(19)7-15(17)16-8-13(20)4-6-18(16)22/h3-8,11,14,23H,9-10,21H2,1-2H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Cl)Cl)C[NH2]C(C)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713686
ChEMBL ID 598685
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 Time1:59:12 (hh:mm:ss)

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