C39H35NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EQAQ
FormulaC39H35NOS
IUPAC InChI Key
IRZIGGSKVLZUII-MHZLTWQESA-N
IUPAC InChI
InChI=1S/C39H35NOS/c1-3-26-21-36-33(14-16-40-36)34-20-25(8-12-31(26)34)6-4-5-7-27-9-10-29-22-37(41-30-15-17-42-23-30)35-19-24(2)18-28-11-13-32(27)38(29)39(28)35/h8-10,12-23,27,40H,3-7,11H2,1-2H3/t27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cc2[nH]ccc2c2c1ccc(c2)CCCC[C@H]1C=Cc2c3C1=CCc1c3c(c(c2)Oc2cscc2)cc(c1)C
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID880560
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 (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:

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 Time0:06:05 (hh:mm:ss)

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