C12H12F3N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)64K3
FormulaC12H12F3N5O
IUPAC InChI Key
YEQHAMDVRCGMGW-JEAXJGTLSA-N
IUPAC InChI
InChI=1S/C12H13F3N5O/c1-19-9(21)7-8(18-10(17-7)12(13,14)15)20-6-4-2-3-5(6)16-11(19)20/h5-7,17H,2-4H2,1H3/t5-,6+,7?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N(C)C2=N[C@H]3[C@@H](N2[C]2=C1NC(=[N]=2)C(F)(F)F)CCC3
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230826
ChEMBL ID 303671
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 day, 12:58:46 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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