C17H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QAGT
FormulaC17H23N3O3
IUPAC InChI Key
FZBGHMKUJJAGBT-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H23N3O3/c1-18-6-8-19(9-7-18)10-13(21)11-20-12-15(17(22)23)14-4-2-3-5-16(14)20/h2-5,12-13,21H,6-11H2,1H3,(H,22,23)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](Cn1cc(c2c1cccc2)C(=O)O)CN1CCN(CC1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960724
ChEMBL ID 3394761
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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Data

Current Processing StateCompleted
Total Processing Time2:14:01 (hh:mm:ss)

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