C21H21ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BOIE
FormulaC21H21ClN2O2
IUPAC InChI Key
UXKGKMDPTXLNNA-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C21H21ClN2O2/c1-14-21(25)23-19-12-15(2-7-20(19)26-14)13-24-10-8-17(9-11-24)16-3-5-18(22)6-4-16/h2-8,12,14H,9-11,13H2,1H3,(H,23,25)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1Nc2cc(ccc2O[C@H]1C)CN1CCC(=CC1)c1ccc(cc1)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022814
ChEMBL ID 2408002
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 Time1:18:24 (hh:mm:ss)

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