C160H162 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CVF
FormulaC160H162
IUPAC InChI Key
ZLWRMORUPHTCDR-XSJLNCFPSA-N
IUPAC InChI
InChI=1S/C160H162/c1-122(124-64-24-3-25-65-124)104-144(126-68-28-5-29-69-126)106-146(128-72-32-7-33-73-128)108-148(130-76-36-9-37-77-130)110-150(132-80-40-11-41-81-132)112-152(134-84-44-13-45-85-134)114-154(136-88-48-15-49-89-136)116-156(138-92-52-17-53-93-138)118-158(140-96-56-19-57-97-140)120-160(142-100-60-21-61-101-142)121-159(141-98-58-20-59-99-141)119-157(139-94-54-18-55-95-139)117-155(137-90-50-16-51-91-137)115-153(135-86-46-14-47-87-135)113-151(133-82-42-12-43-83-133)111-149(131-78-38-10-39-79-131)109-147(129-74-34-8-35-75-129)107-145(127-70-30-6-31-71-127)105-143(125-66-26-4-27-67-125)103-102-123-62-22-2-23-63-123/h2-101,122,143-160H,102-121H2,1H3/t122-,143+,144-,145-,146+,147+,148-,149-,150-,151+,152+,153-,154+,155+,156-,157-,158+,159+,160+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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)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)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1
Number of atoms322
Net Charge0
Forcefieldmultiple
Molecule ID1249935
Visibility Public
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Processing Information

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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 Time2:28:13 (hh:mm:ss)

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