C81H93Cl2N13O28PS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TYI1
FormulaC81H93Cl2N13O28PS
IUPAC InChI Key
YEDVWUXCGUNUCF-HRQXPQINSA-N
IUPAC InChI
InChI=1S/C81H94Cl2N13O28PS/c1-38(70(110)85-6)89-73(113)58(91-71(111)39(2)88-40(3)97)36-123-125(121,122)124-37-81(4,5)69(109)79(119)87-24-23-61(107)86-25-26-126-80(120)66(47-31-53(103)35-54(104)32-47)95-78(118)67(68(108)45-14-22-60(106)56(83)33-45)96-76(116)64(44-12-19-50(100)20-13-44)93-75(115)63(43-10-17-49(99)18-11-43)94-77(117)65(46-29-51(101)34-52(102)30-46)92-72(112)57(28-41-7-21-59(105)55(82)27-41)90-74(114)62(84)42-8-15-48(98)16-9-42/h7-22,27,29-35,38-39,57-58,62-69,98-106,108-109H,23-26,28,36-37,84H2,1-6H3,(H,85,110)(H,86,107)(H,87,119)(H,88,97)(H,89,113)(H,90,114)(H,91,111)(H,92,112)(H,93,115)(H,94,117)(H,95,118)(H,96,116)(H,121,122)/t38-,39-,57+,58-,62+,63+,64+,65-,66-,67+,68+,69-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CO[P@@](=[O-])(OCC([C@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](c1cc(O)cc(c1)O)NC(=O)[C@@H]([C@@H](c1ccc(c(c1)Cl)O)O)NC(=O)[C@@H](c1ccc(cc1)O)NC(=O)[C@@H](c1ccc(cc1)O)NC(=O)[C@H](c1cc(O)cc(c1)O)NC(=O)[C@H](NC(=O)[C@@H](c1ccc(cc1)O)N)Cc1ccc(c(c1)Cl)O)O)(C)C)O)C
Number of atoms219
Net Charge-1
Forcefieldmultiple
Molecule ID2051576
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1:00:20 (hh:mm:ss)

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