C18H20N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PCPY
FormulaC18H20N5O2
IUPAC InChI Key
QTGFQYWSAIZEOR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H23N5O2/c1-13-16(14-2-3-15(4-9-24)20-12-14)23-6-5-19-17(18(23)21-13)22-7-10-25-11-8-22/h2,5-6,12,16,24H,3-4,7-11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCC1=[N]=CC(=CC1)[C@H]1C(=[N]=c2n1ccnc2N1CCOCC1)C
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960702
ChEMBL ID 3394345
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:06 (hh:mm:ss)

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