C16H23N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X283
FormulaC16H23N3O2
IUPAC InChI Key
LGYVGGURFORDSZ-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C16H23N3O2/c1-10-6-8-18-15-14(10)13(20-3)9-12(16(15)21-4)19-11(2)5-7-17/h6,8-9,11,19H,5,7,17H2,1-4H3/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCC[C@H](Nc1cc(OC)c2=C(C)C=[CH]=[N]=c2c1OC)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825967
ChEMBL ID 3302087
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:26:05 (hh:mm:ss)

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