C15H23NO5P2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BXDG
FormulaC15H23NO5P2S
IUPAC InChI Key
MVKLFTNKJGKLIY-JOCHJYFZSA-N
IUPAC InChI
InChI=1S/C15H23NO5P2S/c1-5-19-22(17)15(23(18,20-6-2)21-7-3)14(24)12-10-8-9-11-13(12)16(22)4/h8-11,24H,5-7H2,1-4H3/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCO[P@@]1(=O)N(C)c2ccccc2C(=C1P(=O)(OCC)OCC)S
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016773
ChEMBL ID 2011159
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:42:55 (hh:mm:ss)

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