C15H22N2O17P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G5JS
FormulaC15H22N2O17P2
IUPAC InChI Key
DKAYCFHYXURLOE-JSJWGGMGSA-N
IUPAC InChI
InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(30-5)31-36(27)33-32-35(26,34-36)28-4-6-9(21)11(23)13(29-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-,35+,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1ccn(c(=O)[nH]1)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO[P@@]1(=O)OO[P@@](=O)(O1)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID569347
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 Time2:06:10 (hh:mm:ss)

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