C38H29NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6UFM
FormulaC38H29NS
IUPAC InChI Key
AFSSSHXYRGQGOM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C38H30NS/c1-3-5-6-7-9-20-16-21-11-13-25-33-29(21)31-23(20)12-10-22-17-24-19(8-4-2)18-28-36-32(24)37(30(22)31)38(33)34-26(39-25)14-15-27(40-28)35(34)36/h10-13,15-18H,3-9,14H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2ccc3=[N]=C4c5c6c3c2c2c1ccc1c2c6c2c(c1)c(CCC)cc1c2c5c(=CC4)s1
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID366405
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 (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 Time0:10:06 (hh:mm:ss)

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