C68H78N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DVHE
FormulaC68H78N4O4
IUPAC InChI Key
UNFRWKYABZCZFM-ZOUHOBQGSA-N
IUPAC InChI
InChI=1S/C68H78N4O4/c1-5-9-13-17-45-73-53-29-21-49(22-30-53)65-57-37-39-59(69-57)66(50-23-31-54(32-24-50)74-46-18-14-10-6-2)61-41-43-63(71-61)68(52-27-35-56(36-28-52)76-48-20-16-12-8-4)64-44-42-62(72-64)67(60-40-38-58(65)70-60)51-25-33-55(34-26-51)75-47-19-15-11-7-3/h21-44,69,72H,5-20,45-48H2,1-4H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCOc1ccc(cc1)/C/1=[C]\2/[N]=C(C=C2)/C(=c\2/cc/c(=C(/C3=[N]/[C](=C(\c4[nH]c1cc4)/c1ccc(cc1)OCCCCCC)/C=C3)\c1ccc(cc1)OCCCCCC)/[nH]2)/c1ccc(cc1)OCCCCCC
Number of atoms154
Net Charge0
Forcefieldmultiple
Molecule ID363362
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:16:04 (hh:mm:ss)

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