C38H47N6O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RGN0
FormulaC38H47N6O8
IUPAC InChI Key
DYUYRQIRVPNTHO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C38H48N6O8/c1-41(2)16-15-34(45)27-20-28(22-29(21-27)43(50)51)36-40-33-14-12-26(24-31(33)38(49)52-36)25-11-13-32(30(23-25)37(47)48)39-35(46)10-8-7-9-18-44(5,6)19-17-42(3)4/h11-14,20-24,26H,7-10,15-19H2,1-6H3,(H,39,46)(H,47,48)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CCC(=O)c1cc(cc(c1)C1=[N]=C2C(=C[C@@H](C=C2)c2ccc(c(c2)C(=O)O)NC(=O)CCCCC[N](CCN(C)C)(C)C)C(=O)O1)N(=O)=O)C
Number of atoms99
Net Charge1
Forcefieldmultiple
Molecule ID302578
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 Time0:07:20 (hh:mm:ss)

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