C23H29N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4Y57
FormulaC23H29N5O
IUPAC InChI Key
ZSJNNQSQILSGMP-YFVAEKQCSA-N
IUPAC InChI
InChI=1S/C23H29N5O/c1-5-27-12-16-10-21-19(18-7-6-8-20(27)22(16)18)11-17(13-26(21)4)24-23(29)28-15(3)9-14(2)25-28/h6-9,12,17,19,21H,5,10-11,13H2,1-4H3,(H,24,29)/t17-,19-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)C[C@@H](C1)NC(=O)n1nc(cc1C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568865
ChEMBL ID 3989501
Visibility Public
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1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time4 days, 12:34:27 (hh:mm:ss)

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