C20H19N5O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S4VE
FormulaC20H19N5O3
IUPAC InChI Key
XSGBRUASKJIRSO-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C20H20N5O3/c1-10-15-16(11-5-4-6-12(9-11)25(26)27)17-18(21)13-7-2-3-8-14(13)22-19(17)28-20(15)24-23-10/h4-6,9,16H,2-3,7-8,21H2,1H3,(H,23,24)(H,26,27)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=C2C(=[N]=[C]3=C1CCCC3)Oc1c([C@H]2c2cccc(c2)[N+](=O)[O-])c(C)[nH]n1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028319
ChEMBL ID 3361111
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 Time3:00:06 (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