C16H18F3N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SIDQ
FormulaC16H18F3N3O2
IUPAC InChI Key
SSMIXBUKMQIIPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18F3N3O2/c17-16(18,19)13-10-11-2-1-6-20-15(11)22(13)9-5-14(24)21-7-3-12(23)4-8-21/h1-2,6,10,12,23H,3-5,7-9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CCN(CC1)C(=O)CCn1c(cc2=CC=[CH]=[N]=c12)C(F)(F)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633508
ChEMBL ID 3449082
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

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 Time1:56:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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