C82H94N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CK4J
FormulaC82H94N3O4
IUPAC InChI Key
YCYHNLGSIMXWHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C82H95N3O4/c1-75(2,3)55-20-32-61(33-21-55)81(62-34-22-56(23-35-62)76(4,5)6,63-36-24-57(25-37-63)77(7,8)9)69-46-44-67(49-71(69)86)83-73(88)53-48-54(52-85(19)51-53)74(89)84-68-45-47-70(72(87)50-68)82(64-38-26-58(27-39-64)78(10,11)12,65-40-28-59(29-41-65)79(13,14)15)66-42-30-60(31-43-66)80(16,17)18/h20-47,49-52,86-87H,48H2,1-19H3,(H,83,88)(H,84,89)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C(CC(=C1)C(=O)Nc1ccc(c(c1)O)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(=O)Nc1ccc(c(c1)O)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
Number of atoms183
Net Charge1
Forcefieldmultiple
Molecule ID701105
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time0:52:04 (hh:mm:ss)

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