C17H24N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QD4Y
FormulaC17H24N4O2
IUPAC InChI Key
OAZNDTCDOXCBCH-KVMGNAQRSA-N
IUPAC InChI
InChI=1S/C17H24N4O2/c22-15(18-16-21-20-14(23-16)13-2-1-3-13)19-17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,1-9H2,(H2,18,19,21,22)/t10-,11+,12-,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nnc(o1)C1CCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022627
ChEMBL ID 2392727
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:38:26 (hh:mm:ss)

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