C21H23F3IN3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OAE5
FormulaC21H23F3IN3O2
IUPAC InChI Key
LAOVPHNSAKGCNA-FXAWDEMLSA-N
IUPAC InChI
InChI=1S/C21H24F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,20,26-30H,1-3,8,10-11H2/t17-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)[C@H]([NH]1C[C@](C1)(O)[C@@H]1CCCCN1)O
Number of atoms53
Net Charge2
Forcefieldmultiple
Molecule ID607816
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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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:

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Data

Current Processing StateCompleted
Total Processing Time3:10:14 (hh:mm:ss)

Similar compounds (1-2 of 2)

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Experimental Solvation Free Energies (0-0 of 0)

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