C25H25N7O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3BSL
FormulaC25H25N7O3
IUPAC InChI Key
RYRBLEOHBLVGJK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H28N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2,4-10,12,14,20,29H,3,11,13,15,26-27H2,1H3,(H,33,34)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCN(C(=O)C1=CC2=[N]=C(N([C@@H]2C=C1)C)CNc1ccc(cc1)C(=[NH2])N)C1=[N]=CC=CC1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID302792
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:08:08 (hh:mm:ss)

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