C16H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NSJ0
FormulaC16H21N3O2
IUPAC InChI Key
LMYOXXNUIJOWKU-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H21N3O2/c1-11-6-7-14-13(10-11)15(19-18-14)16(20)17-8-2-4-12-5-3-9-21-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1CCc2c(C1)c([nH]n2)C(=O)NCCCc1ccco1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633470
ChEMBL ID 3448849
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1:42:07 (hh:mm:ss)

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