C18H14N3O5P | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KX0A
FormulaC18H14N3O5P
IUPAC InChI Key
SURVLMDVQYYVAX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O5P/c19-13-5-2-6-14-17(13)20-18(15-7-8-16(26-15)27(23,24)25)21(14)10-11-3-1-4-12(22)9-11/h1-9,13,22H,10,19H2,(H2,23,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cccc(c1)CN1C(=[N]=C2C1=CC=C[C@H]2N)c1ccc(o1)P(=O)(O)O
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1713576
ChEMBL ID 585727
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 Time2:42:08 (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