C22H26N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4ZBU
FormulaC22H26N2O4
IUPAC InChI Key
BQCAUSUTUUQDBR-KPYYAMLLSA-N
IUPAC InChI
InChI=1S/C22H27N2O4/c1-13-17(11-21-23-28-21)18-10-14(27-9-3-6-22(25)26)7-8-20(18)24(13)12-19-15-4-2-5-16(15)19/h2,4,7-8,10,15-16,19,21H,3,5-6,9,11-12,23H2,1H3,(H,25,26)/t15-,16+,19+,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]1O[C@@H]1Cc1c(n(C[C@H]2[C@H]3[C@@H]2CC=C3)c2c1cc(cc2)OCCCC(=O)O)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID313626
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 Time1:04:30 (hh:mm:ss)

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Calculated Solvation Free Energy

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