C88H98F4N8O2S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IBUH
FormulaC88H98F4N8O2S5
IUPAC InChI Key
PLPVLINVZSWYNB-ROEWGLDMSA-N
IUPAC InChI
InChI=1S/C88H98F4N8O2S5/c1-9-17-23-25-29-35-53(33-27-19-11-3)37-61-69(43-63-71(55(45-93)46-94)57-39-65(89)67(91)41-59(57)81(63)101)103-87-79-85(105-83(61)87)73-75-76(98-107-97-75)74-78(77(73)99(79)49-51(15-7)31-21-13-5)100(50-52(16-8)32-22-14-6)80-86(74)106-84-62(38-54(34-28-20-12-4)36-30-26-24-18-10-2)70(104-88(80)84)44-64-72(56(47-95)48-96)58-40-66(90)68(92)42-60(58)82(64)102/h39-44,51-54H,9-38,49-50H2,1-8H3/b63-43-,64-44-/t51-,52+,53-,54-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC[C@H](Cc1c(/C=C\2/C(=C(C#N)C#N)c3c(C2=O)cc(c(c3)F)F)sc2c1sc1c2n(c2c1c1nsnc1c1c2n(C[C@@H](CCCC)CC)c2c1sc1c2sc(c1C[C@@H](CCCCCCC)CCCCC)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F)C[C@H](CCCC)CC)CCCCC
Number of atoms205
Net Charge0
Forcefieldmultiple
Molecule ID1748880
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 Time0:39:42 (hh:mm:ss)

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