C31H42N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QJOJ
FormulaC31H42N2O
IUPAC InChI Key
XJDLJHVLCPOAPV-LJAQVGFWSA-N
IUPAC InChI
InChI=1S/C31H42N2O/c1-31(2,3)28-18-16-25(17-19-28)29(34)15-10-20-32-21-23-33(24-22-32)30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29-30,32-34H,10,15,20-24H2,1-3H3/t29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](c1ccc(cc1)C(C)(C)C)CCC[NH]1CC[NH](CC1)C(c1ccccc1)c1ccccc1
Number of atoms76
Net Charge2
Forcefieldmultiple
Molecule ID536967
ChEMBL ID 2104897
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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