C17H16O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)256T
FormulaC17H16O5P
IUPAC InChI Key
QNIGGUIVSJGJNF-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C17H19O5P/c18-17(19)16(23(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H,18,19)(H2,20,21,22)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H](P(=O)(O)O)CCCc1ccc(cc1)c1ccccc1
Number of atoms39
Net Charge-3
Forcefieldmultiple
Molecule ID1401998
ChEMBL ID 86972
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 Time2:42:00 (hh:mm:ss)

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