C18H21N5O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B1VY
FormulaC18H21N5O2
IUPAC InChI Key
CZJDLZGQUFIZEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N5O2/c1-4-7-8-10-23-17-13(12-21-23)16(22-15(24)6-3)14(11-20-17)18(25)19-9-5-2/h5,11-12H,2,6,8-10H2,1,3H3,(H,19,25)(H,22,24)
IUPAC Name
1-pent-3-ynyl-4-(propanoylamino)-N-prop-2-enylpyrazolo[4,5-e]pyridine-5-carboxamide
Common Name
Canonical SMILES (Daylight)
C=CCNC(=O)C1=C(NC(=O)CC)C2=[C](=[N]=C1)N(N=C2)CCC#CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907828
ChEMBL ID 314608
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:36:46 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use