C17H25N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQDT
FormulaC17H25N2O
IUPAC InChI Key
CMGAAUJKPFUWDE-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H25N2O/c1-19(2)10-6-9-18-16-11-15(12-17(20)13-16)14-7-4-3-5-8-14/h3-5,7-8,13,15,18-19H,6,9-12H2,1-2H3/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](CCCNC1=CC(=O)C[C@H](C1)c1ccccc1)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1824587
ChEMBL ID 3212721
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:48:22 (hh:mm:ss)

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