C76H154 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HCSB
FormulaC76H154
IUPAC InChI Key
QWNRRGGBLXJWNV-CIYMYIDLSA-N
IUPAC InChI
InChI=1S/C76H154/c1-13-24-35-41-45-53-60-69(67(12)56-32-21-9)71(63-51-39-28-17-5)74(65-54-46-42-36-25-14-2)73(59-34-23-11)76(66-55-47-43-37-26-15-3)75(62-49-31-20-8)72(64-52-40-29-18-6)70(61-48-30-19-7)68(57-33-22-10)58-50-44-38-27-16-4/h67-76H,13-66H2,1-12H3/t67-,68+,69+,70-,71+,72-,73+,74-,75-,76-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@H](CCCC)C)CCCCCCCC)CCCCCC)CCCCCCCC)CCCC)[C@H]([C@H]([C@H]([C@@H](CCCCCCC)CCCC)CCCCC)CCCCCC)CCCCC
Number of atoms230
Net Charge0
Forcefieldmultiple
Molecule ID267625
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 Time0:52:05 (hh:mm:ss)

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