C66H81N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I17Y
FormulaC66H81N
IUPAC InChI Key
GSPZVADBQWFXPW-NECKBRFZSA-N
IUPAC InChI
InChI=1S/C66H81N/c1-11-19-40(10)55-51-32-42(15-5)48-33-43(27-23-37(6)7)49-34-44(20-12-2)57-50-31-41(25-24-39(9)14-4)26-28-46(50)58-53-36-54-47(29-30-67-54)56-45(22-18-16-17-21-38(8)13-3)35-52(55)63(61(53)56)66-62(51)59(48)60(49)64(57)65(58)66/h26,28-31,33,35-40,42,44,67H,11-25,27,32,34H2,1-10H3/t38-,39+,40-,42-,44-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@H](c1c2cc(CCCCC[C@@H](CC)C)c3c4c2c2c5c1C[C@@H](CC)c1c5c5c6c2c(c4cc2c3cc[nH]2)c2ccc(cc2c6[C@@H](Cc5c(c1)CCC(C)C)CCC)CC[C@H](CC)C)C
Number of atoms148
Net Charge0
Forcefieldmultiple
Molecule ID226641
Visibility Public
Molecule Tags

Format

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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 Time0:23:34 (hh:mm:ss)

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