C112H46F16N12S16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BH3O
FormulaC112H46F16N12S16
IUPAC InChI Key
OCDPDKLMBFJSIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C112H46F16N12S16/c113-89-43(51-3-1-41-141-51)5-6-44(90(89)114)52-13-20-59(143-52)67-28-35-75(151-67)83-99(123)100(124)84(108-107(83)131-138-132-108)76-36-29-68(152-76)62-23-16-55(146-62)47-9-10-48(94(118)93(47)117)56-17-24-63(147-56)71-32-39-79(155-71)87-103(127)104(128)88(112-111(87)135-140-136-112)80-40-33-72(156-80)65-26-19-58(149-65)50-12-11-49(95(119)96(50)120)57-18-25-64(148-57)70-31-38-78(154-70)86-102(126)101(125)85(109-110(86)134-139-133-109)77-37-30-69(153-77)61-22-15-54(145-61)46-8-7-45(91(115)92(46)116)53-14-21-60(144-53)66-27-34-74(150-66)82-98(122)97(121)81(73-4-2-42-142-73)105-106(82)130-137-129-105/h1-42H,(H,129,130,137)(H,131,132,138)(H,133,134,139)(H,135,136,140)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc(sc1c1c2c(n[nH]n2)c(c(c1F)F)c1sc(cc1)c1sc(cc1)c1ccc(c(c1F)F)c1sc(cc1)c1sc(cc1)c1c2c(c(c(c1F)F)c1sc(cc1)c1sc(cc1)c1ccc(c(c1F)F)c1sccc1)n[nH]n2)c1sc(cc1)c1ccc(c(c1F)F)c1sc(cc1)c1sc(cc1)c1c(F)c(F)c(c2c1n[nH]n2)c1sc(cc1)c1sc(cc1)c1ccc(c(c1F)F)c1sc(cc1)c1sc(cc1)c1c(F)c(F)c(c2c1n[nH]n2)c1sccc1
Number of atoms202
Net Charge0
Forcefieldmultiple
Molecule ID304053
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 Time5:52:18 (hh:mm:ss)

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