C92H106F4N8O2S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2O6H
FormulaC92H106F4N8O2S5
IUPAC InChI Key
FOTRTERJVQXHIA-MSUVFTQNSA-N
IUPAC InChI
InChI=1S/C92H106F4N8O2S5/c1-9-17-25-29-37-55(33-21-13-5)41-65-73(47-67-75(59(49-97)50-98)61-43-69(93)71(95)45-63(61)85(67)105)107-91-83-89(109-87(65)91)77-79-80(102-111-101-79)78-82(81(77)103(83)53-57(35-23-15-7)39-31-27-19-11-3)104(54-58(36-24-16-8)40-32-28-20-12-4)84-90(78)110-88-66(42-56(34-22-14-6)38-30-26-18-10-2)74(108-92(84)88)48-68-76(60(51-99)52-100)62-44-70(94)72(96)46-64(62)86(68)106/h43-48,55-58H,9-42,53-54H2,1-8H3/b67-47-,68-48-/t55-,56-,57+,58+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@H](CCCC)Cc1c2sc3c4c(n(c3c2sc1/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(F)c(F)c2)C[C@H](CCCC)CCCCCC)c1c(c2c4nsn2)c2sc3c(c2n1C[C@H](CCCC)CCCCCC)sc(/C=C/1\C(=C(C#N)C#N)c2c(C1=O)cc(F)c(F)c2)c3C[C@@H](CCCC)CCCCCC
Number of atoms217
Net Charge0
Forcefieldmultiple
Molecule ID1670273
Visibility Public
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Processing Information

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:32:20 (hh:mm:ss)

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