C96H74N8O8S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2N65
FormulaC96H74N8O8S4
IUPAC InChI Key
JTHMVCZKMINDAH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C96H82N8O8S4/c1-9-97-66-21-18-17-20-58(66)81(89(97)105)82-60-31-24-52(45-68(60)99(11-3)90(82)106)75-37-38-76(114-75)54-26-33-62-70(47-54)101(13-5)93(109)85(62)86-64-35-28-56(49-72(64)103(15-7)94(86)110)79-41-42-80(116-79)57-29-36-65-73(50-57)104(16-8)96(112)88(65)87-63-34-27-55(48-71(63)102(14-6)95(87)111)78-40-39-77(115-78)53-25-32-61-69(46-53)100(12-4)92(108)84(61)83-59-30-23-51(74-22-19-43-113-74)44-67(59)98(10-2)91(83)107/h17-50,81-88H,9-16H2,1-8H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1c2cc(ccc2[C@@H](C1=O)[C@@H]1C(=O)N(c2c1ccc(c2)c1ccc(s1)c1ccc2c(c1)N(CC)C(=O)[C@@H]2[C@H]1C(=O)N(c2c1ccc(c2)c1cccs1)CC)CC)c1ccc(s1)c1ccc2c(c1)N(CC)C(=O)[C@@H]2[C@H]1C(=O)N(c2c1ccc(c2)c1ccc(s1)c1ccc2c(c1)N(CC)C(=O)[C@@H]2[C@H]1C(=O)N(c2c1cccc2)CC)CC
Number of atoms190
Net Charge0
Forcefieldmultiple
Molecule ID34803
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) 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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:49:24 (hh:mm:ss)

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