C16H20FIN4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3LUZ
FormulaC16H20FIN4O
IUPAC InChI Key
RLPUUSCSGNOJAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20FIN4O/c1-2-22(8-3-6-17)9-7-19-16(23)15-11-20-14-10-12(18)4-5-13(14)21-15/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCCN(CCNC(=O)[C]1=[CH]=[N]=c2c(=[N]=1)ccc(c2)I)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748907
ChEMBL ID 2377871
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 Time2:08:21 (hh:mm:ss)

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