C23H20F3N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3UH0
FormulaC23H20F3N3O3
IUPAC InChI Key
KIGBTRXZLUOGQI-MLLYGLDPSA-N
IUPAC InChI
InChI=1S/C23H21F3N3O3/c1-2-3-12-14-8-28(9-15(12)14)22-18(26)7-13-20(30)16(23(31)32)10-29(21(13)27-22)19-5-4-11(24)6-17(19)25/h4-7,10,12-15H,2-3,8-9H2,1H3,(H,31,32)/t12-,13?,14+,15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1[C@H]2[C@@H]1CN(C2)C1=[N]=C2[C@H](C=C1F)C(=O)C(=CN2c1ccc(cc1F)F)C(=O)O
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID365506
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:04 (hh:mm:ss)

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