C141H151N9S9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GZJW
FormulaC141H151N9S9
IUPAC InChI Key
MPKBQPMDTRCONJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C141H155N9S9/c1-7-13-19-25-31-43-53-103(54-44-32-26-20-14-8-2)148-118-89-97(95-49-39-37-40-50-95)59-65-106(118)107-66-60-98(90-119(107)148)125-78-84-132(152-125)114-73-74-115(139-138(114)144-158-145-139)133-86-80-127(154-133)101-63-69-110-111-70-64-102(94-123(111)150(122(110)93-101)105(57-47-35-29-23-17-11-5)58-48-36-30-24-18-12-6)129-82-88-135(156-129)117-76-75-116(140-141(117)147-159-146-140)134-87-81-128(155-134)100-62-68-109-108-67-61-99(91-120(108)149(121(109)92-100)104(55-45-33-27-21-15-9-3)56-46-34-28-22-16-10-4)126-79-85-131(153-126)113-72-71-112(136-137(113)143-157-142-136)130-83-77-124(151-130)96-51-41-38-42-52-96/h37-42,49-52,59-94,103-105,112-115H,7-36,43-48,53-58H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCC(n1c2cc(ccc2c2c1cc(cc2)c1ccc(s1)[C@H]1C=C[C@H](c2c1nsn2)c1ccc(s1)c1ccc2c(c1)n(C(CCCCCCCC)CCCCCCCC)c1c2ccc(c1)c1ccccc1)c1ccc(s1)c1ccc(c2c1nsn2)c1ccc(s1)c1ccc2c(c1)n(C(CCCCCCCC)CCCCCCCC)c1c2ccc(c1)c1ccc(s1)[C@@H]1C=C[C@@H](c2c1nsn2)c1ccc(s1)c1ccccc1)CCCCCCCC
Number of atoms310
Net Charge0
Forcefieldmultiple
Molecule ID310562
Visibility Public
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Force Field Parameters

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Current Processing StateCompleted
Total Processing Time7:43:25 (hh:mm:ss)

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