C22H24N2O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZC0Z
FormulaC22H24N2O9
IUPAC InChI Key
ZHTKQOXQOSJUNZ-BNGMRYMASA-N
IUPAC InChI
InChI=1S/C22H26N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-15,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t10-,12-,13-,14+,15?,17+,21-,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@H]1[C@@H](C2=O)[C@@H](O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1633517
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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