C43H47N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GTIG
FormulaC43H47N2O6
IUPAC InChI Key
VTGSQBBAHYIBDY-VTIYRKAUSA-N
IUPAC InChI
InChI=1S/C43H48N2O6/c1-3-5-7-10-14-26(15-11-8-6-4-2)45-42(50)33-23-19-29-27-17-21-31-38-32(41(49)44(40(31)48)25-13-9-12-16-35(46)47)22-18-28(36(27)38)30-20-24-34(43(45)51)39(33)37(29)30/h17-24,26,31,33H,3-16,25H2,1-2H3,(H,46,47)/t31-,33+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC(N1C(=O)[C@H]2C=Cc3c4c2c(C1=O)ccc4c1c2c3C=C[C@@H]3c2c(cc1)C(=O)N(C3=O)CCCCCC(=O)O)CCCCCC
Number of atoms98
Net Charge-1
Forcefieldmultiple
Molecule ID351087
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 Time0:14:05 (hh:mm:ss)

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