C41H44N5O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8JUQ
FormulaC41H44N5O8
IUPAC InChI Key
QVGIHXPHKZVEFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C41H45N5O8/c1-44(2)18-20-46(3,4)19-10-6-9-13-38(48)42-35-16-14-28(25-33(35)40(49)50)29-15-17-36-34(26-29)41(51)54-39(43-36)31-22-30(23-32(24-31)45(52)53)37(47)21-27-11-7-5-8-12-27/h5,7-8,11-12,14-17,22-26,34H,6,9-10,13,18-21H2,1-4H3,(H,42,48)(H,49,50)
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)Cc1ccccc1)(C)C)C
Number of atoms98
Net Charge1
Forcefieldmultiple
Molecule ID302571
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 Time0:10:18 (hh:mm:ss)

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