C20H20N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EKCZ
FormulaC20H20N5O
IUPAC InChI Key
MRVIFPJXCJSJTO-NNJIEVJOSA-N
IUPAC InChI
InChI=1S/C20H23N5O/c1-26-12-15-5-3-7-25(11-15)20-18-17(10-22-19(18)23-13-24-20)16-6-2-4-14(8-16)9-21/h2,4,6,8,10,15,18H,3,5,7,11-13H2,1H3,(H,22,23)/t15-,18?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@@H]1CCCN(C1)C1=NCN=C2[C@H]1C(=CN2)c1cccc(c1)C#N
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2028372
ChEMBL ID 3393352
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:54:22 (hh:mm:ss)

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