C17H19N6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DBO3
FormulaC17H19N6
IUPAC InChI Key
JGDOTTDRUUVYQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,18-19H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(c1ccc(cc1)C(C)C)C1=CN=[C]2=[N]=[C](=[N]=C(C2=C1)N)N
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1748967
ChEMBL ID 2382332
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 Time2:13:18 (hh:mm:ss)

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