C27H35N6O8P | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AWGA
FormulaC27H35N6O8P
IUPAC InChI Key
STIKCSCPSCWBLI-YSOARWBDSA-N
IUPAC InChI
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14,29H2,1-3H3,(H,32,37)/t17-,21+,23+,24+,27-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1N=[CH]=[N]=C2N)C)CC
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID569467
ChEMBL ID 4065616
Clinial Phase (ChEMBL) 2
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 Time34 days, 22:59:59 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

Compare All Topologies (6)RMSD Matrix (6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
517877 C27H35N6O8P - 77 0 ATB -4.978 Compare with
479090 C27H35N6O8P - 77 0 ATB 49.150 Compare with
515514 C27H35N6O8P - 77 0 ATB -1.907 Compare with
459219 C27H35N6O8P - 77 0 ATB -5.054 Compare with
479303 C27H35N6O8P - 77 0 ATB 14.676 Compare with
Previous Page Next Page

Similar compounds (1-10 of 10)

Molid  Formula  Iupac  Atoms  Charge  Curation 
479303 C27H35N6O8P - 77 0 ATB
517877 C27H35N6O8P - 77 0 ATB
515514 C27H35N6O8P - 77 0 ATB
479090 C27H35N6O8P - 77 0 ATB
459219 C27H35N6O8P - 77 0 ATB
541447 C27H35N6O8P - 77 0 Error
515823 C27H35N6O8P - 77 0 Error
515509 C27H35N6O8P - 77 0 Error
478106 C27H35N6O8P - 77 1 Error
515507 C27H35N6O8P - 77 0 Error
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation