C113H118N24O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KR6V
FormulaC113H118N24O16
IUPAC InChI Key
UFIUSBKKJIGWBD-XUNYDMGMSA-N
IUPAC InChI
InChI=1S/C113H124N24O16/c1-62(2)37-86(103(141)128-85(113(151)152)23-11-12-36-114)136-112(150)100(63(3)4)137-111(149)88(39-65-17-9-6-10-18-65)130-104(142)87(38-64-15-7-5-8-16-64)129-106(144)90(44-75-50-116-57-122-75)132-108(146)92(46-77-52-118-59-124-77)134-110(148)94(48-79-54-120-61-126-79)135-109(147)93(47-78-53-119-60-125-78)133-107(145)91(45-76-51-117-58-123-76)131-105(143)89(43-74-49-115-56-121-74)127-95(138)55-153-80-41-72(101(139)83-34-30-70-26-24-66-19-13-21-68-28-32-81(83)98(70)96(66)68)40-73(42-80)102(140)84-35-31-71-27-25-67-20-14-22-69-29-33-82(84)99(71)97(67)69/h5-10,13-22,24-35,40-42,56-63,85-95,100,115-120,127,138H,11-12,23,36-39,43-55,114H2,1-4H3,(H,128,141)(H,129,144)(H,130,142)(H,131,143)(H,132,146)(H,133,145)(H,134,148)(H,135,147)(H,136,150)(H,137,149)(H,151,152)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,100-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=[N]=CNC1)N[C@@H](COc1cc(cc(c1)C(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)C(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)O)CC1=[N]=CNC1)CC1=[N]=CNC1)CC1=[N]=CNC1)CC1=[N]=CNC1)CC1=[N]=CNC1)Cc1ccccc1)Cc1ccccc1)CC(C)C
Number of atoms271
Net Charge0
Forcefieldmultiple
Molecule ID701538
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
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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 Time3:31:07 (hh:mm:ss)

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