C17H19ClN6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JW0E
FormulaC17H19ClN6
IUPAC InChI Key
MHXUNCORFYIXAU-FOSCPWQOSA-N
IUPAC InChI
InChI=1S/C17H23ClN6/c18-15-8-14(13-9-21-16-12(13)2-1-7-20-16)23-17(24-15)22-11-5-3-10(19)4-6-11/h1-2,9-12,22H,3-8H2,19H3,(H,20,21)/t10-,11+,12?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1N=C2NC=C([C@H]2C=C1)C1=[N]=[C](=[N]=C(C1)Cl)N[C@H]1CC[C@@H]([NH3])CC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741502
ChEMBL ID 1973720
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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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 Time2:28:24 (hh:mm:ss)

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