C20H15ClNO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A59H
FormulaC20H15ClNO6
IUPAC InChI Key
DFTXDUVOVZLMJZ-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C20H16ClNO6/c21-13-3-1-11(2-4-13)7-16(20(26)27)22-18(24)8-12-9-19(25)28-17-10-14(23)5-6-15(12)17/h1-6,9-10,16,23H,7-8H2,(H,22,24)(H,26,27)/t16-/m0/s1
IUPAC Name
(2S)-3-(4-chlorophenyl)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoic acid
Common Name
Canonical SMILES (Daylight)
O=C(Cc1cc(=O)oc2c1ccc(c2)O)N[C@H](C(=O)O)Cc1ccc(cc1)Cl
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1801157
ChEMBL ID 1511053
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time4:53:45 (hh:mm:ss)

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