C51H55NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B3HP
FormulaC51H55NS
IUPAC InChI Key
IJSISZVCNXUXFV-ZRCIBVMISA-N
IUPAC InChI
InChI=1S/C51H56NS/c1-4-7-10-14-30-16-19-35-36-20-17-33-28-52-40-21-18-32-26-39-31(15-11-9-13-23-53-22-12-8-5-2)25-37-29(6-3)24-34-27-38(30)44(35)49-43(34)46(37)47(39)50-41(32)48(40)42(33)45(36)51(49)50/h16-21,26,28-29,31,34,37,46H,4-15,22-25,27H2,1-3H3/t29-,31+,34-,37+,46?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCSCCCCC[C@@H]1C[C@@H]2[C@@H](CC)C[C@@H]3C4=c5c6c7c(c1cc1ccc8=[N]=Cc9c(c8c71)c6c(c1c5c(C3)c(CCCCC)cc1)cc9)[C@@H]24
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID346093
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 Time0:08:04 (hh:mm:ss)

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