C20H22N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I47L
FormulaC20H22N4O3
IUPAC InChI Key
NVWCZRPXYVDQEE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25)
IUPAC Name
4-amino-8-(2,5-dimethoxyphenyl)-N-propylcinnoline-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCNC(=O)c1nnc2c(c1N)cccc2c1cc(OC)ccc1OC
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID518049
ChEMBL ID 1783256
Clinial Phase (ChEMBL) 1
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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