C18H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HGEL
FormulaC18H20N2O3
IUPAC InChI Key
KLTKEDUORSJFDN-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C18H20N2O3/c21-16-11-17(22)20(18(23)19(16)13-6-2-3-7-13)15-10-9-12-5-1-4-8-14(12)15/h1,4-5,8,13,15H,2-3,6-7,9-11H2/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC(=O)N(C(=O)N1[C@H]1CCc2c1cccc2)C1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748924
ChEMBL ID 2380899
Visibility Public
Molecule Tags

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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 Time1:58:04 (hh:mm:ss)

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