C17H17ClN6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ADOQ
FormulaC17H17ClN6
IUPAC InChI Key
ZCLGEZZEPTUTCX-ARLHGKGLSA-N
IUPAC InChI
InChI=1S/C17H18ClN6/c18-17-22-15(13-6-8-20-16(13)23-17)12-9-21-24(10-12)14(5-7-19)11-3-1-2-4-11/h6,8-11,13-14,20H,1-5H2/t13?,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC[C@@H](n1ncc(c1)C1=[N]=[C](=[N]=C2[C@H]1C=CN2)Cl)C1CCCC1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID458711
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:20:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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