C122H130F4N4O6S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K7V9
FormulaC122H130F4N4O6S4
IUPAC InChI Key
BKUMCNMZYJDICM-GMNAJSNWSA-N
IUPAC InChI
InChI=1S/C122H130F4N4O6S4/c1-9-17-25-33-41-79-45-53-85(54-46-79)121(86-55-47-80(48-56-86)42-34-26-18-10-2)97-65-94-98(66-93(97)117-99(121)73-107(139-117)119-115(135-63-39-31-23-15-7)113(133-61-37-29-21-13-5)105(137-119)71-95-109(83(75-127)76-128)89-67-101(123)103(125)69-91(89)111(95)131)122(87-57-49-81(50-58-87)43-35-27-19-11-3,88-59-51-82(52-60-88)44-36-28-20-12-4)100-74-108(140-118(94)100)120-116(136-64-40-32-24-16-8)114(134-62-38-30-22-14-6)106(138-120)72-96-110(84(77-129)78-130)90-68-102(124)104(126)70-92(90)112(96)132/h45-60,65-74H,9-44,61-64H2,1-8H3/b95-71-,96-72-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCOc1c(/C=C\2/C(=C(C#N)C#N)c3cc(F)c(F)cc3C2=O)sc(c1OCCCCCC)c1sc2c3cc4C(c5ccc(cc5)CCCCCC)(c5ccc(cc5)CCCCCC)c5c(c4cc3C(c2c1)(c1ccc(cc1)CCCCCC)c1ccc(cc1)CCCCCC)sc(c5)c1c(OCCCCCC)c(OCCCCCC)c(s1)/C=C\1/C(=C(C#N)C#N)c2cc(F)c(F)cc2C1=O
Number of atoms270
Net Charge0
Forcefieldmultiple
Molecule ID369728
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:02:40 (hh:mm:ss)

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