C18H18N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UIJT
FormulaC18H18N3O4
IUPAC InChI Key
FMXFZFWYFGFTEV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N3O4/c1-4-23-13-8-6-12(7-9-13)21-16-15-14(18(22)24-5-2)11(3)25-17(15)20-10-19-16/h6-9,15H,4-5,10H2,1-3H3,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)NC1=NCN=C2[C@H]1C(=C(O2)C)C(=O)OCC
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805105
ChEMBL ID 1592734
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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Current Processing StateCompleted
Total Processing Time3:22:24 (hh:mm:ss)

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