C90H102F4N8O2S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1PPP
FormulaC90H102F4N8O2S5
IUPAC InChI Key
LIWIVAARDAEOAA-GLWNLFKBSA-N
IUPAC InChI
InChI=1S/C90H102F4N8O2S5/c1-7-13-19-23-25-27-29-31-35-41-59-71(47-65-73(57(49-95)50-96)61-43-67(91)69(93)45-63(61)83(65)103)105-89-81-87(107-85(59)89)75-77-78(100-109-99-77)76-80(79(75)101(81)53-55(37-17-11-5)39-33-21-15-9-3)102(54-56(38-18-12-6)40-34-22-16-10-4)82-88(76)108-86-60(42-36-32-30-28-26-24-20-14-8-2)72(106-90(82)86)48-66-74(58(51-97)52-98)62-44-68(92)70(94)46-64(62)84(66)104/h43-48,55-56H,7-42,53-54H2,1-6H3/b65-47-,66-48-/t55-,56-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCc1c2sc3c(c2sc1/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(F)c(F)c2)n(C[C@@H](CCCC)CCCCCC)c1c2c(c4nsnc4c31)c1c(n2C[C@@H](CCCC)CCCCCC)c2c(s1)c(c(s2)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(F)c(F)c2)CCCCCCCCCCC
Number of atoms211
Net Charge0
Forcefieldmultiple
Molecule ID1670274
Visibility Public
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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 Time0:24:05 (hh:mm:ss)

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