C20H30N3O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)7VJL
FormulaC20H30N3O13
IUPAC InChI Key
SGZPAQFGILROHG-WOOCHPMGSA-N
IUPAC InChI
InChI=1S/C20H31N3O13/c24-4-9-13(26)15(28)11(19(32)35-9)21-8-3-6(1-2-7(8)18(31)23-34)17(30)22-12-16(29)14(27)10(5-25)36-20(12)33/h1-2,6,9-16,19-21,24-29,32-34H,3-5H2,(H,22,30)(H,23,31)/t6-,9+,10+,11-,12+,13+,14-,15-,16+,19-,20+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1[C@H](O)[C@H](O)[C@H]([C@@H](O1)O)NC1=C(C(=O)NO)C=C[C@H](C1)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O
Number of atoms66
Net Charge-1
Forcefieldmultiple
Molecule ID714603
Tautomer Group IDNone
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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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 Time1:29:03 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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