C21H27N7O14P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N9B5
FormulaC21H27N7O14P2
IUPAC InChI Key
NURVBMCCFIGWLF-NNYOXOHSSA-N
IUPAC InChI
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6,22H2,(H2,23,33)(H,34,35)(H,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)O)[O-])O[C@H]([C@@H]1O)[n+]1cccc(c1)C(=O)N
Number of atoms71
Net Charge-2
Forcefieldmultiple
Molecule ID331502
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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.

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Data

Current Processing StateCompleted
Total Processing Time0:06:09 (hh:mm:ss)

Similar compounds (1-20 of 20)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
302732 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 0 ATB
22132 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 -2 ATB
7144 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 -2 ATB
272126 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 0 ATB
288411 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 -1 ATB
9210 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 -2 ATB
285537 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 -2 ATB
333806 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 -1 ATB
6083 C21H28N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 72 1 ATB
32283 C21H29N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 73 0 ATB
9100 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 -2 ATB
227291 C21H25N7O14P2 - 69 5 Error Error
285810 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 -1 Error Error
324049 C21H26N7O14P2 - 70 -4 Error Error
227205 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 0 Error Error
272123 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 1 Error Error
323952 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 0 Error Error
288399 C21H26N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 70 1 Error Error
284311 C21H27N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 71 1 Error Error
330908 C21H24N7O14P2 [(2R,3S,4R,5R)-5-(6- ... 68 0 Error Error
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