C134H80F6N6O9S6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4AEN
FormulaC134H80F6N6O9S6
IUPAC InChI Key
UTAMVXJUEJWGGH-XOBOQXMASA-N
IUPAC InChI
InChI=1S/C134H80F6N6O9S6/c1-61-13-25-70(26-14-61)132(71-27-15-62(2)16-28-71)94-40-79-78(39-90(94)128-99(132)54-111(161-128)131-125(155-12)122(152-9)108(158-131)51-93-114(69(59-145)60-146)84-45-102(137)105(140)48-87(84)119(93)149)116-80-41-95-88(126-97(133(95,72-29-17-63(3)18-30-72)73-31-19-64(4)20-32-73)52-109(159-126)129-123(153-10)120(150-7)106(156-129)49-91-112(67(55-141)56-142)82-43-100(135)103(138)46-85(82)117(91)147)37-76(80)115(79)77-38-89-96(42-81(77)116)134(74-33-21-65(5)22-34-74,75-35-23-66(6)24-36-75)98-53-110(160-127(89)98)130-124(154-11)121(151-8)107(157-130)50-92-113(68(57-143)58-144)83-44-101(136)104(139)47-86(83)118(92)148/h13-54,115-116H,1-12H3/b91-49-,92-50-,93-51-/t115-,116+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(sc(c1OC)c1sc2c(c1)C(c1c2cc2[C@@H]3c4cc5c(cc4[C@H](c2c1)c1c3cc2c(c1)c1c(C2(c2ccc(cc2)C)c2ccc(cc2)C)cc(s1)c1sc(c(c1OC)OC)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F)c1c(C5(c2ccc(cc2)C)c2ccc(cc2)C)cc(s1)c1sc(c(c1OC)OC)/C=C/1\C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F)(c1ccc(cc1)C)c1ccc(cc1)C)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F
Number of atoms241
Net Charge0
Forcefieldmultiple
Molecule ID369675
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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Current Processing StateCompleted
Total Processing Time5:18:25 (hh:mm:ss)

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