C18H37N5O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_OBS
FormulaC18H37N5O8
IUPAC InChI Key
JJCQSGDBDPYCEO-KVFITPCBSA-N
IUPAC InChI
InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7-,8+,9-,10+,11-,12-,13-,14+,15+,16-,17+,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC[C@H]1CC[C@H]([C@@H](O1)O[C@H]1[C@@H](N)C[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)N)O)N)N
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID8200
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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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 Time1:24:33 (hh:mm:ss)

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