C37H38N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EYO1
FormulaC37H38N2O5
IUPAC InChI Key
XIOUKQZTOLVKIM-VMPREFPWSA-N
IUPAC InChI
InChI=1S/C37H38N2O5/c1-38-12-10-23-18-32-33-20-25(23)28(38)16-21-6-8-30(40-3)26(14-21)27-15-22(7-9-31(27)41-4)17-29-35-24(11-13-39(29)2)19-34(42-5)36(43-32)37(35)44-33/h6-9,14-15,18-20,28-29H,10-13,16-17H2,1-5H3/t28-,29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(OC)cc1)C)C
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID309787
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 Time0:04:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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