C16H19N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4MZ7
FormulaC16H19N5O2
IUPAC InChI Key
MGUWHYPOODVGOK-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H19N5O2/c1-17-14-9-11(6-7-18-14)12-3-2-8-21(10-12)16(23)13-4-5-15(22)20-19-13/h4-7,9,12,17H,2-3,8,10H2,1H3,(H,20,22)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C]1=[N]=CC=C(C=1)[C@@H]1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633447
ChEMBL ID 3448647
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time3:10:03 (hh:mm:ss)

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