C35H38F3N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YEOM
FormulaC35H38F3N5OS
IUPAC InChI Key
YOGJHVXBWGZBFW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H39F3N5OS/c1-42-16-18-43(19-17-42)15-14-39-23-30-33(4-3-5-34(30)45-29-10-6-26(7-11-29)35(36,37)38)40-27-8-12-31-24(21-27)20-25-22-28(44-2)9-13-32(25)41-31/h3-13,20-22,25,40,42H,14-19,23,39H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C[C@@H]2C(=[N]=c3c(=C2)cc(cc3)Nc2cccc(c2C[NH2]CCN2CC[NH](CC2)C)Sc2ccc(cc2)C(F)(F)F)C=C1
Number of atoms83
Net Charge2
Forcefieldmultiple
Molecule ID24091
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:10:26 (hh:mm:ss)

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