C52H26F4N8O2S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J2ZU
FormulaC52H26F4N8O2S5
IUPAC InChI Key
BAIHEPWSBYVYGG-VWKHANEISA-N
IUPAC InChI
InChI=1S/C52H26F4N8O2S5/c1-17(2)63-41-37(49-43(63)51-47(69-49)19(5)33(67-51)11-27-35(21(13-57)14-58)23-7-29(53)31(55)9-25(23)45(27)65)39-40(62-71-61-39)38-42(41)64(18(3)4)44-50(38)70-48-20(6)34(68-52(44)48)12-28-36(22(15-59)16-60)24-8-30(54)32(56)10-26(24)46(28)66/h7-12,17-18H,1-6H3/b27-11-,28-12-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC(=C1/C(=C/c2sc3c(c2C)sc2c3n(C(C)C)c3c2c2nsnc2c2c3n(C(C)C)c3c2sc2c3sc(c2C)/C=C\2/C(=C(C#N)C#N)c3c(C2=O)cc(c(c3)F)F)/C(=O)c2c1cc(F)c(c2)F)C#N
Number of atoms97
Net Charge0
Forcefieldmultiple
Molecule ID424159
Visibility Public
Molecule Tags

Format

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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 Time0:17:12 (hh:mm:ss)

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