C16H20N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5IWX
FormulaC16H20N4O3
IUPAC InChI Key
GOUUWWGKEDNESJ-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H20N4O3/c1-19-9-7-16(8-10-19)12(11-5-3-2-4-6-11)13(21)20(14(16)22)18-15(17)23/h2-6,12H,7-10H2,1H3,(H3,17,18,23)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCC2(CC1)C(=O)N(C(=O)[C@H]2c1ccccc1)NC(=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741563
ChEMBL ID 1976463
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:16:42 (hh:mm:ss)

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