C26H38N10O12P | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J1PA
FormulaC26H38N10O12P
IUPAC InChI Key
PHTCXIDJGYTDKE-IJKRHFPLSA-N
IUPAC InChI
InChI=1S/C26H39N10O12P/c1-10(2)23(41)33-12(4)25(43)34-11(3)24(42)29-6-15(37)35-16(21(28)40)13(5)48-49(44,45)46-7-14-18(38)19(39)26(47-14)36-9-32-17-20(27)30-8-31-22(17)36/h8-9,11-14,16,18-19,26,38-39H,1,6-7,27H2,2-5H3,(H2,28,40)(H,29,42)(H,33,41)(H,34,43)(H,35,37)(H,44,45)/t11-,12-,13+,14+,16-,18-,19+,26+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@@H]([C@H](O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=C)C)C)C
Number of atoms87
Net Charge-1
Forcefieldmultiple
Molecule ID548084
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 Time0:09:15 (hh:mm:ss)

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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation