C101H116 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_NRR
FormulaC101H116
IUPAC InChI Key
QOOUYFKULZHZPL-YNXPXNIKSA-N
IUPAC InChI
InChI=1S/C101H116/c1-79(2)41-38-43-81(4)45-40-47-82(5)46-39-44-80(3)42-36-37-68-93(84-50-18-7-19-51-84)71-95(86-54-22-9-23-55-86)73-97(88-58-26-11-27-59-88)75-99(90-62-30-13-31-63-90)77-101(92-66-34-15-35-67-92)78-100(91-64-32-14-33-65-91)76-98(89-60-28-12-29-61-89)74-96(87-56-24-10-25-57-87)72-94(85-52-20-8-21-53-85)70-69-83-48-16-6-17-49-83/h6-35,41-42,45-46,48-67,93-101H,36-40,43-44,47,68-78H2,1-5H3/b80-42+,81-45+,82-46+/t93-,94+,95+,96-,97-,98+,99+,100-,101-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=CCCC[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)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
Number of atoms217
Net Charge0
Forcefieldmultiple
Molecule ID7479
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:13:40 (hh:mm:ss)

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