C17H19N2O3P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BW32
FormulaC17H19N2O3P
IUPAC InChI Key
YYWLIJMJUBOMEV-HZPDHXFCSA-N
IUPAC InChI
InChI=1S/C17H19N2O3P/c20-17-18-15(11-13-7-3-1-4-8-13)23(21,22)16(19-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,22)(H2,18,19,20)/t15-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N[C@@H](Cc2ccccc2)[P@](=O)([C@@H](N1)Cc1ccccc1)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401985
ChEMBL ID 86563
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:18:02 (hh:mm:ss)

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