C27H32N10O10P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BW63
FormulaC27H32N10O10P
IUPAC InChI Key
PDELLAJIMIYUMA-WWMMDOJLSA-N
IUPAC InChI
InChI=1S/C27H35N10O10P/c28-21-17-22(32-11-31-21)37(12-33-17)26-20(47-48(43,44)45)18(39)19(46-26)25(42)30-9-10-36(14-5-7-29-8-6-14)27-34-23(40)16(24(41)35-27)13-1-3-15(38)4-2-13/h1-4,11-12,14,16,18-20,26,38-41H,5-10,28-29H2,(H,30,42)(H2,43,44,45)/t18-,19+,20+,26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([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)c1ccc(cc1)O)C1CC[NH2+]CC1
Number of atoms80
Net Charge-1
Forcefieldmultiple
Molecule ID332038
Visibility Public
Molecule Tags

Force Field Parameters

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 Time1 day, 2:02:54 (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  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
306810 C27H32N10O10P - 80 -1 ATB N/A Compare with
330881 C27H32N10O10P - 80 -1 ATB N/A Compare with
306653 C27H32N10O10P - 80 -1 ATB N/A Compare with
306902 C27H32N10O10P - 80 -1 ATB N/A Compare with
306167 C27H32N10O10P - 80 -1 ATB N/A Compare with
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Similar compounds (1-8 of 8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
330881 C27H32N10O10P - 80 -1 ATB
306902 C27H32N10O10P - 80 -1 ATB
306653 C27H32N10O10P - 80 -1 ATB
306810 C27H32N10O10P - 80 -1 ATB
306167 C27H32N10O10P - 80 -1 ATB
330346 C27H32N10O10P - 80 -1 Error Error
306727 C27H32N10O10P - 80 -1 Error Error
330475 C27H32N10O10P - 80 -1 Error Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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