C29H31N11O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UISO
FormulaC29H31N11O9P
IUPAC InChI Key
HPULQNQCXGMQQR-DCRAHPAHSA-N
IUPAC InChI
InChI=1S/C29H34N11O9P/c30-11-14-1-7-17(8-2-14)39(29-37-25(42)18(26(43)38-29)15-3-5-16(31)6-4-15)10-9-33-27(44)21-20(41)22(49-50(45,46)47)28(48-21)40-13-36-19-23(32)34-12-35-24(19)40/h1-8,12-13,18,20-22,28,41-43H,9-11,31-32H2,30H3,(H,33,44)(H2,45,46,47)/t20-,21+,22+,28-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3+]Cc1ccc(cc1)N([C]1=[N]=C(O)[C@H](C(=[N]=1)O)c1ccc(cc1)N)CCNC(=O)[C@H]1O[C@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms81
Net Charge-1
Forcefieldmultiple
Molecule ID337977
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 Time6:43:48 (hh:mm:ss)

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
315071 C29H31N11O9P - 81 -1 ATB
324115 C29H31N11O9P - 81 -1 Error Error
334453 C29H31N11O9P - 81 -1 Error Error
332048 C29H31N11O9P - 81 -1 Error Error
330347 C29H31N11O9P - 81 -1 Error Error
334412 C29H31N11O9P - 81 -1 Error Error
330882 C29H31N11O9P - 81 -1 Error Error
324135 C29H31N11O9P - 81 -1 Error Error
337879 C29H31N11O9P - 81 -1 Error Error
332241 C29H31N11O9P - 81 -1 Error Error
330474 C29H31N11O9P - 81 -1 Error Error
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ATB Pipeline Setting

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