11-Ethyl-7-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one | C14H14N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P8ES
FormulaC14H14N4O
IUPAC InChI Key
YYTAEIMXZVVVOY-RRKGBCIJSA-N
IUPAC InChI
InChI=1S/C14H16N4O/c1-3-18-12-10(5-4-7-15-12)17-14(19)11-9(2)6-8-16-13(11)18/h4-8,10-11H,3H2,1-2H3,(H,17,19)/t10?,11-/m1/s1
IUPAC Name
Common Name11-Ethyl-7-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
Canonical SMILES (Daylight)
CCn1c2=[N]=[CH]=CC=c2[nH]c(=O)c2=C(C=[CH]=[N]=c12)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230886
ChemSpider ID399291
ChEMBL ID 70401
Visibility Public
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Processing Information

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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 Time1 day, 7:38:06 (hh:mm:ss)

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