C17H22N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9ZJU
FormulaC17H22N3O2
IUPAC InChI Key
QLFUHWCWAYDSPH-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H22N3O2/c21-16-15-10-13-6-2-3-7-14(13)11-19(15)17(22)20(16)12-18-8-4-1-5-9-18/h2-3,6-7,15,18H,1,4-5,8-12H2/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N2Cc3ccccc3C[C@H]2C(=O)N1C[NH]1CCCCC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1741583
ChEMBL ID 1976849
Visibility Public
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NMR Parameters

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 Time2:12:19 (hh:mm:ss)

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