C59H44S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C7YZ
FormulaC59H44S2
IUPAC InChI Key
IBGJSJNXALWTDD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C59H44S2/c1-7-9-33-24-46-30(5)45(38-22-36-12-10-34-18-28(3)19-35-11-13-37(23-38)50(36)49(34)35)27-44-29(4)20-39-25-47-55-42-15-14-41-31(6)58-43(16-17-60-58)51-32(8-2)21-40(52(42)57(41)51)26-48(55)61-59(47)54(33)53(39)56(44)46/h10,12,14-27H,7-9,11,13H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1cc2c(C)c(cc3c2c2c1c1sc4c(c1cc2cc3C)c1ccc2c3c1c(c4)cc(c3c1c(c2C)scc1)CC)c1cc2CCc3c4c2c(c1)ccc4cc(c3)C
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID714670
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:02 (hh:mm:ss)

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