C15H19N2O18P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HE9K
FormulaC15H19N2O18P2
IUPAC InChI Key
DRNTVAWZHKIKHJ-LXQIFKJMSA-N
IUPAC InChI
InChI=1S/C15H20N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(29-12)3-28-37(32-33-37)34-36(27,35-37)31-14-10(23)7(20)8(21)11(30-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)COP12(OO1)O[P@@](=O)(O2)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID367033
Visibility Public
Molecule Tags

Format

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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 Time2:04:07 (hh:mm:ss)

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