C18H17N5O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y948
FormulaC18H17N5O2
IUPAC InChI Key
OWOVMVRZICQLAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N5O2/c1-12-5-3-6-14-9-15(18-19-20-21-23(18)17(12)14)10-22(13(2)24)11-16-7-4-8-25-16/h3-9H,10-11H2,1-2H3
IUPAC Name
N-(furan-2-ylmethyl)-N-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]acetamide
Common Name
Canonical SMILES (Daylight)
CC(=O)N(Cc1cc2cccc(c2n2c1nnn2)C)Cc1ccco1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575520
ChEMBL ID 1376122
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 Time2:04:40 (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