C17H11Cl2FN4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RWR6
FormulaC17H11Cl2FN4
IUPAC InChI Key
LOPUXKRBHWXPRT-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C17H11Cl2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-6-5-12(20)7-14(13)19/h1-9,16,23H/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=C[C@H](N2N=[CH]=[N]=C2N1)c1c(Cl)cc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332813
ChEMBL ID 1814191
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 days, 4:55:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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