C17H22N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z1QM
FormulaC17H22N5O2
IUPAC InChI Key
JNIPTIHQVOVYOL-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H23N5O2/c1-12(2)16-18-8-10-22(16)13-5-4-9-21(11-13)17(24)14-6-7-15(23)20(3)19-14/h6-8,10,12-13H,4-5,9,11H2,1-3H3/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(=O)n(n1)C)N1CCC[C@@H](C1)n1ccnc1C(C)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2031181
ChEMBL ID 3458327
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 Time2:26:02 (hh:mm:ss)

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