C29H35N11O10P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D6TA
FormulaC29H35N11O10P
IUPAC InChI Key
YRSLPWRJIQPIEU-MIDJTRTESA-N
IUPAC InChI
InChI=1S/C29H38N11O10P/c30-23-19-24(35-11-34-23)40(12-36-19)28-22(50-51(46,47)48)20(42)21(49-28)27(45)33-7-8-39(13-1-4-31-5-2-13)29-37-25(43)18(26(44)38-29)16-9-14(41)10-17-15(16)3-6-32-17/h3,6,9-13,18,20-22,27-28,32-33,41-45H,1-2,4-5,7-8,30-31H2,(H2,46,47,48)/t20-,21+,22+,27-,28-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]([C@H]1O[C@H]([C@H]([C@@H]1O)O[P@@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)NCCN([C]1=[N]=C(O)[C@H](C(=[N]=1)O)c1cc(O)cc2c1cc[nH]2)C1CC[NH2+]CC1
Number of atoms86
Net Charge-1
Forcefieldmultiple
Molecule ID331983
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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 Time4:48:09 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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