C25H36N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZGGS
FormulaC25H36N5O4
IUPAC InChI Key
SWUIPTYKDRZETI-VQCQRNETSA-N
IUPAC InChI
InChI=1S/C25H37N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20-21,29H,12-15H2,1-6H3/t20-,21?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[NH](C[C@H](CN1C=[N]=C2[C@H]1C(=O)N(C)C(=O)N2C)OC(=O)c1ccccc1)CC(C)C)C
Number of atoms70
Net Charge1
Forcefieldmultiple
Molecule ID560115
ChEMBL ID 3989622
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time10 days, 23:02:49 (hh:mm:ss)

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