C58H48S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z4AC
FormulaC58H48S
IUPAC InChI Key
WAEJQRDRNHXYGV-PBLWZJQNSA-N
IUPAC InChI
InChI=1S/C58H48S/c1-4-6-7-8-9-10-11-12-13-16-33-28-40-36-19-15-20-43-48(36)57-56-50(40)49-37(26-24-31(5-2)44(33)49)42-29-41-35-18-14-17-32-22-23-34-27-39-30(3)21-25-38-47(39)54(46(34)45(32)35)51(41)55(52(42)56)53(38)58(57)59-43/h14-15,17-29,40,50H,4-13,16H2,1-3H3/t40-,50+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC1=C[C@H]2c3cccc4c3c3c5[C@H]2c2c1c(CC)ccc2c1c5c2c(c3s4)c3ccc(c4c3c3c2c(c1)c1cccc2c1c3c(c4)cc2)C
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID2052130
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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Topology History

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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:38 (hh:mm:ss)

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