C96H108N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TNI2
FormulaC96H108N2OS2
IUPAC InChI Key
ZUSXYVMXOJLCEK-ARXZNOCUSA-N
IUPAC InChI
InChI=1S/C96H113N2OS2/c1-4-6-28-72-71(42-40-58-37-39-59(96-87(58)76-31-14-15-34-82(76)101-96)38-36-57-25-17-24-56-21-10-12-29-66(56)57)74-45-43-69-64(51-80-81-50-61-23-11-13-30-67(61)88(72)93(81)91(74)90(69)80)49-65-54-98-95-75(20-5-2)73-32-18-27-63-52-83(78-46-44-70(65)94(95)92(78)85(63)73)100-84-53-79-55(3)35-41-68-60(22-9-7-8-16-47-99-97)48-62-26-19-33-77(84)86(62)89(68)79/h14-15,31,34-35,37,39,41,43-46,48,52,54,56-57,61,64-67,69,74,77,80-81,84,90-91H,4-13,16-30,32-33,36,38,40,42,47,49-51,53,97H2,1-3H3/t56-,57-,61-,64-,65?,66+,67+,69-,74?,77+,80-,81+,84+,90-,91-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC1=C(CCc2ccc(c3c2c2ccccc2s3)CC[C@@H]2CCC[C@H]3[C@H]2CCCC3)[C@H]2C=C[C@@H]3[C@@H]4[C@H]2C2=C1[C@@H]1CCCC[C@H]1CC2=C4C[C@@H]3C[C@@H]1C=[N]=c2c3c1ccc1c3c3c(c2CCC)CCCc3cc1S[C@@H]1Cc2c(C)ccc3c2c2[C@@H]1CCCc2cc3CCCCCCON
Number of atoms209
Net Charge0
Forcefieldmultiple
Molecule ID302748
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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Current Processing StateCompleted
Total Processing Time0:46:10 (hh:mm:ss)

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