C17H24N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3AKI
FormulaC17H24N4O2
IUPAC InChI Key
JWRUCAWPBUBNQH-ALXNSCJGSA-N
IUPAC InChI
InChI=1S/C17H24N4O2/c22-16(19-17-21-20-15(23-17)11-2-1-3-11)18-14-12-5-9-4-10(7-12)8-13(14)6-9/h9-14H,1-8H2,(H2,18,19,21,22)/t9-,10+,12-,13+,14-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nnc(o1)C1CCC1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022628
ChEMBL ID 2392739
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 Time1:42:28 (hh:mm:ss)

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