C17H22N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3GKJ
FormulaC17H22N4O4
IUPAC InChI Key
ABGVZNBAWHZNBB-HOCLYGCPSA-N
IUPAC InChI
InChI=1S/C17H23N4O4/c1-12-10-14(13-6-2-3-7-15(13)22)20(18-12)17(23)11-19-9-5-4-8-16(19)21(24)25/h2-3,6-7,14,16,22H,4-5,8-11H2,1H3,(H,24,25)/t14-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)[C@H]1CCCCN1CC(=O)N1N=C(C[C@H]1c1ccccc1O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016829
ChEMBL ID 2012475
Visibility Public
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1H NMR Spectrum

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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 Time2:15:23 (hh:mm:ss)

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