C51H43N13O12S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6KEZ
FormulaC51H43N13O12S6
IUPAC InChI Key
SSGFVMMWJBOVOG-LAUFIDAKSA-N
IUPAC InChI
InChI=1S/C51H50N13O12S6/c1-5-23-46-59-27(13-78-46)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)28-14-79-47(25)60-28)49-62-30(16-81(49)82)37-22(45-58-29(12-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)48-61-26(15-80-48)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=C1OCc2c3c(C)c([nH]c3ccc2)C(=O)[S@@]2C[C@H]3C4=[N]=C(C[S@@]24)C2=[N]=C(C(=C[C@H]2C2=[N]=C(CS2)C(=O)N[C@@H]([C@H](O)C)C(=O)N/C(=C\C)/C2=[N]=C(CS2)C(=O)N[C@@H](C[C@@H]1O)C1=[N]=C(CS1)C(=O)N3)O)C1=[N]=C(CS1)C(=O)/[NH]=C(\C)/C(=O)N
Number of atoms125
Net Charge0
Forcefieldmultiple
Molecule ID569346
Visibility Public
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Format

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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
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Current Processing StateCompleted
Total Processing Time0:41:10 (hh:mm:ss)

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