C20H15N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D1G5
FormulaC20H15N3O5
IUPAC InChI Key
FIVKGFVYWJXORG-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H15N3O5/c1-2-7-23-14-6-4-3-5-12(14)20(19(23)26)13(9-21)18(22)28-16-15(25)8-11(10-24)27-17(16)20/h2-6,8,24H,1,7,10,22H2/t20-/m1/s1
IUPAC Name
(3R)-6'-amino-2'-(hydroxymethyl)-2,4'-dioxo-1-prop-2-enylspiro[indole-3,8'-pyrano[2,3-e]pyran]-7'-carbonitrile
Common Name
Canonical SMILES (Daylight)
C=CCN1c2ccccc2[C@@]2(C1=O)C(=C(N)Oc1c2oc(CO)cc1=O)C#N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748868
ChEMBL ID 2377252
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 Time2:54:52 (hh:mm:ss)

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