C31H34N6O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2Q6T
FormulaC31H34N6O6
IUPAC InChI Key
BJJWVOTWKRMZLC-URORMMCBSA-N
IUPAC InChI
InChI=1S/C31H36N6O6/c1-32-26(15-19-5-3-2-4-6-19)30(42)37-27(16-20-7-10-22(38)11-8-20)31(43)36-24(13-14-28(39)40)29(41)35-21-9-12-23-25(17-21)34-18-33-23/h2-8,10-12,17-18,24,26-27,33,38H,9,13-16,32H2,1H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)/t24-,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2+][C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1=CC2=[N]=CNC2=CC1)CCC(=[O-])O)Cc1ccc(cc1)O)Cc1ccccc1
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID852152
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 Time0:06:09 (hh:mm:ss)

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