C22H25F3N8S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IRRB
FormulaC22H25F3N8S
IUPAC InChI Key
HADBYPJCFDFDKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H28F3N8S/c23-22(24,25)19-18(34-21(32-19)29-14-3-1-2-4-14)16-7-8-27-20(30-16)31-17-6-5-15(13-28-17)33-11-9-26-10-12-33/h5,8,13-14,18,26,29,31H,1-4,6-7,9-12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(C1=[N]=C(S[C@@H]1C1=[N]=[C](=[N]=CC1)NC1=[N]=CC(=CC1)N1CCNCC1)NC1CCCC1)(F)F
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID367094
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:

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 Time0:08:20 (hh:mm:ss)

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