C15H17N2O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OJFK
FormulaC15H17N2O7P
IUPAC InChI Key
DBYQTSBPHONZRL-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C15H21N2O7P/c1-23-13-4-8-3-9(7-25(20,21)22)11(5-10(16)15(18)19)17-12(8)6-14(13)24-2/h3-4,10H,5-7H2,1-2,16H3,(H,18,19)(H2,20,21,22)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C(OC)C=C2C(=[N]=C(C[C@H](C(=O)O)[NH3])C(=C2)CP(=O)(O)O)C1
Number of atoms42
Net Charge-2
Forcefieldmultiple
Molecule ID1769045
ChEMBL ID 43267
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time4:12:03 (hh:mm:ss)

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