C27H19F3N8O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9WOD
FormulaC27H19F3N8O2
IUPAC InChI Key
ORPSDIMYCNDJNF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H21F3N8O2/c1-16-14-38(15-35-16)22-9-20(27(28,29)30)8-21(10-22)36-24(39)17-2-4-18(5-3-17)25(40)37-26-33-11-19(12-34-26)23-13-31-6-7-32-23/h2-13,15,19H,14H2,1H3,(H,36,39)(H,37,40)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=CN(C1)c1cc(NC(=O)c2ccc(cc2)C(=O)N[C]2=[N]=CC(C=[N]=2)C2=[N]=CC=[N]=C2)cc(c1)C(F)(F)F
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID250586
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:06 (hh:mm:ss)

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