C22H38N3O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PJL9
FormulaC22H38N3O13
IUPAC InChI Key
DBISTCCTLTVHBH-ZUJOXESUSA-N
IUPAC InChI
InChI=1S/C22H39N3O13/c1-14(28)25-18-15(29)10-22(21(33)34,38-20(18)19(32)16(30)12-26)11-17(31)24-3-5-36-7-9-37-8-6-35-4-2-23-13-27/h13,15-16,18-20,26,29-30,32H,2-12H2,1H3,(H,23,27)(H,24,31)(H,25,28)(H,33,34)/t15-,16-,18+,19-,20+,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CNCCOCCOCCOCCNC(=O)C[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@H]([C@H](CO)O)O)NC(=O)C)C(=O)O
Number of atoms76
Net Charge-1
Forcefieldmultiple
Molecule ID29908
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 Time0:16:22 (hh:mm:ss)

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Calculated Solvation Free Energy

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