C18H18N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C372
FormulaC18H18N2O6
IUPAC InChI Key
RXTMGWCICXHEKG-UXLLHSPISA-N
IUPAC InChI
InChI=1S/C18H18N2O6/c21-7-15(23)12-3-1-11(6-19-12)10-2-4-13-16(5-10)25-9-14-17(8-22)26-18(24)20(13)14/h1-6,14-15,17,21-23H,7-9H2/t14-,15+,17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1OC(=O)N2[C@H]1COc1c2ccc(c1)C1=CC=[C](=[N]=C1)[C@@H](CO)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820089
ChEMBL ID 2322951
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 Time4:05:44 (hh:mm:ss)

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