C51H43N13O12S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DEF4
FormulaC51H43N13O12S6
IUPAC InChI Key
SFKSSAXKFFOESK-VJDBLBFFSA-N
IUPAC InChI
InChI=1S/C51H50N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,20,22,25,31,33,36,53-54,65-67H,10-17H2,1-4H3,(H2,52,68)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+,53-19+/t20-,22?,25+,31+,33+,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@@H](O)C[C@H]2C3=[N]=C(CS3)C(=O)N[C@@H](CSC(=O)c3c(C)c4c(CO1)cccc4[nH]3)C1=[N]=C(CS1)C1=[N]=C(C(=C[C@H]1C1=[N]=C(CS1)C(=O)N[C@@H]([C@H](O)C)C(=O)N/C(=C/C)/C1=[N]=C(CS1)C(=O)N2)O)C1=[N]=C(CS1)C(=O)/[NH]=C(\C)/C(=O)N
Number of atoms125
Net Charge0
Forcefieldmultiple
Molecule ID371394
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) 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
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Data

Current Processing StateCompleted
Total Processing Time0:29:59 (hh:mm:ss)

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