C144H150N6O12Se3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5FX
FormulaC144H150N6O12Se3
IUPAC InChI Key
BAMJMWMANJLRPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C144H156N6O12Se3/c1-13-25-37-49-73(50-38-26-14-2)145-133(151)85-61-79-109-110(80-62-86-104-92(140(158)146(134(86)152)74(51-39-27-15-3)52-40-28-16-4)68-98-122-121-97(163-98)67-91(139(145)157)103(85)127(121)115(79)116(80)128(104)122)112-82-64-88-107-95(143(161)148(136(88)154)76(55-43-31-19-7)56-44-32-20-8)71-101-125-126-102(165-101)72-96-108-90(138(156)150(144(96)162)78(59-47-35-23-11)60-48-36-24-12)66-84(120(132(108)126)119(82)131(107)125)114(112)113-83-65-89-106-94(142(160)149(137(89)155)77(57-45-33-21-9)58-46-34-22-10)70-100-124-123-99(164-100)69-93-105-87(63-81(111(109)113)117(129(105)123)118(83)130(106)124)135(153)147(141(93)159)75(53-41-29-17-5)54-42-30-18-6/h61-78,109-114H,13-60H2,1-12H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC(n1c(=O)c2cc3c4c5c2c(c1=O)cc1c5c2c([se]1)cc1c5c2c4c([C@H]2[C@@H]3[C@@H]3c4cc6c7c8c4c4c([C@@H]3c3c2c2cc9c%10c%11c2c2c3cc3c%12c2c2c%11c(cc%10c(=O)n(c9=O)C(CCCCC)CCCCC)[se]c2cc%12c(=O)n(c3=O)C(CCCCC)CCCCC)cc2c3c4c4c8c(cc7c(=O)n(c6=O)C(CCCCC)CCCCC)[se]c4cc3c(=O)n(c2=O)C(CCCCC)CCCCC)cc5c(=O)n(c1=O)C(CCCCC)CCCCC)CCCCC
Number of atoms315
Net Charge0
Forcefieldmultiple
Molecule ID275958
Visibility Public
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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:39:31 (hh:mm:ss)

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