C13H27N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3NMM
FormulaC13H27N2O7
IUPAC InChI Key
SXZYURKOXUIOHD-NPRXGIRQSA-N
IUPAC InChI
InChI=1S/C13H27N2O7/c1-6(14)12(19-3)22-11-8(5-16)21-13(20-4)9(10(11)18)15-7(2)17/h6,8-13,16,18H,5H2,1-4,14H3,(H,15,17)/t6-,8-,9-,10-,11-,12+,13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]([C@H]([NH3])C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)OC
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID364608
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 Time14:19:09 (hh:mm:ss)

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