C95H98 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LFG5
FormulaC95H98
IUPAC InChI Key
KSDONLOZJOCWIN-YTKUXTSDSA-N
IUPAC InChI
InChI=1S/C95H100/c1-3-4-38-74(2)88(67-89(79-47-24-9-25-48-79)65-86(77-43-20-7-21-44-77)63-61-75-39-16-5-17-40-75)68-91(81-51-28-11-29-52-81)70-93(83-55-32-13-33-56-83)72-95(85-59-36-15-37-60-85)73-94(84-57-34-14-35-58-84)71-92(82-53-30-12-31-54-82)69-90(80-49-26-10-27-50-80)66-87(78-45-22-8-23-46-78)64-62-76-41-18-6-19-42-76/h3-60,74,86-95H,1,61-73H2,2H3/b38-4-/t74-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C/C=C\[C@H](C)[C@H](C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1
Number of atoms193
Net Charge0
Forcefieldmultiple
Molecule ID328468
Visibility Public
Molecule Tags

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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 Time0:44:25 (hh:mm:ss)

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