C18H17N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XXYN
FormulaC18H17N4O3
IUPAC InChI Key
SUSIHXGDVYFQJH-UEWDXFNNSA-N
IUPAC InChI
InChI=1S/C18H19N4O3/c1-11-17(24)16(13-6-2-3-7-14(13)21-11)18(25)20-10-15(23)22-8-4-5-12(22)9-19/h2-3,6-7,12-13,24H,4-5,8,10H2,1H3,(H,20,25)/t12-,13?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1CCCN1C(=O)CNC(=O)C1=C(O)C(=[N]=C2[C@H]1C=CC=C2)C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1748975
ChEMBL ID 2385294
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 Time2:24:05 (hh:mm:ss)

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