C39H43N6O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EYEG
FormulaC39H43N6O8
IUPAC InChI Key
XPYRLQNCLCBNKA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C39H44N6O8/c1-42(2)17-19-45(3,4)18-9-5-6-10-36(47)40-33-13-11-26(23-31(33)38(48)49)27-12-14-34-32(24-27)39(50)53-37(41-34)29-20-28(21-30(22-29)44(51)52)35(46)25-43-15-7-8-16-43/h7-8,11-16,20-24,27H,5-6,9-10,17-19,25H2,1-4H3,(H,40,47)(H,48,49)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CC[N](CCCCCC(=O)Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(cc(c1)N(=O)=O)C(=O)Cn1cccc1)(C)C)C
Number of atoms96
Net Charge1
Forcefieldmultiple
Molecule ID302572
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:06:14 (hh:mm:ss)

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