C46H44N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UZ10
FormulaC46H44N2O6
IUPAC InChI Key
BBKHHDROLQEEMN-QNGWXLTQSA-N
IUPAC InChI
InChI=1S/C46H44N2O6/c1-3-5-7-12-16-28(17-13-8-6-4-2)47-42(49)33-22-18-29-31-20-24-35-41-36(25-21-32(39(31)41)30-19-23-34(43(47)50)40(33)38(29)30)45(52)48(44(35)51)37(46(53)54)26-27-14-10-9-11-15-27/h9-11,14-15,18-25,28,37H,3-8,12-13,16-17,26H2,1-2H3,(H,53,54)/t37-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)[C@H](C(=O)O)Cc1ccccc1)CCCCCC
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID26463
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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Topology History

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 Time0:17:23 (hh:mm:ss)

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