C20H26N5O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YD2G
FormulaC20H26N5O10
IUPAC InChI Key
DVUUZIRUBMIQNX-WFQQZDBHSA-N
IUPAC InChI
InChI=1S/C20H28N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-5,7,11-16,18,22,26,28-30H,6H2,1,21H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12+,13-,14+,15-,16+,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)[C@@H]([C@H]1O[C@H]([C@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O)NC(=O)[C@H]([C@@H]([C@@H]([C-]1=CC=C(CN1)O)O)C)[NH3+]
Number of atoms61
Net Charge-1
Forcefieldmultiple
Molecule ID615255
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:24:03 (hh:mm:ss)

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