3D structure for {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) (DB02651)

448024
  -OEChem-10051719593D

69 73  0     0  0  0  0  0  0999 V2000
    6.6830    2.5046   -0.5928 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    1.7859   -0.9262 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -2.6047   -0.3169 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -3.5199    2.2371 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816    3.4180    0.7638 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841    3.8444   -1.2534 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    1.7853    1.6548 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428    0.3402    0.0707 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    1.8011   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648    2.8070   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9127    1.3275   -2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    2.7507   -1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    3.7002   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    0.6582   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -1.0314   -0.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -0.0165   -1.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.5352   -2.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.7715    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.2801    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    0.7621    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.5256    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.3217    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.6361    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -2.2357   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -1.7326    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815   -1.9921    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.8934   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    1.8502   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -1.1684    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.4873    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    1.3061    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -3.5451   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -2.4061    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.6655    2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    0.5458    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    2.3477    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.5775    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    2.3632   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.0783    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.8192    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.9006   -3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -2.8726    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -4.5404   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    1.1793    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935    2.8934   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -4.2264   -2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.9327    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.3948    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -2.3669    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -1.1018    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.3682   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.8358    3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.0553   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    1.9234   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    0.9093    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.9131    2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -3.8106    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -3.0247    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -1.0036   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    2.7789   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    1.9550    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    1.8000    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.6663   -4.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -5.5795   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -5.0235   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    2.3563   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    3.5434   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4045    0.6674   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5686    2.3466   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  1 44  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 45  1  0  0  0  0
  3 33  1  0  0  0  0
  4 42  1  0  0  0  0
  5 45  1  0  0  0  0
  6 45  1  0  0  0  0
  7 44  1  0  0  0  0
  8 44  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 51  1  0  0  0  0
 26 34  2  0  0  0  0
 26 52  1  0  0  0  0
 27 41  2  0  0  0  0
 28 38  1  0  0  0  0
 28 54  1  0  0  0  0
 29 37  1  0  0  0  0
 29 53  1  0  0  0  0
 30 39  2  0  0  0  0
 30 56  1  0  0  0  0
 31 40  2  0  0  0  0
 31 55  1  0  0  0  0
 32 43  1  0  0  0  0
 32 57  1  0  0  0  0
 33 42  2  0  0  0  0
 34 42  1  0  0  0  0
 34 58  1  0  0  0  0
 35 37  2  0  0  0  0
 35 39  1  0  0  0  0
 35 44  1  0  0  0  0
 36 38  2  0  0  0  0
 36 40  1  0  0  0  0
 36 45  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
 40 62  1  0  0  0  0
 41 46  1  0  0  0  0
 41 63  1  0  0  0  0
 43 46  2  0  0  0  0
 43 64  1  0  0  0  0
 46 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTAGTGWPDROBMG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

> <INCHI_KEY>
BTAGTGWPDROBMG-UHFFFAOYSA-N

> <FORMULA>
C29H23F6N3O6P2

> <MOLECULAR_WEIGHT>
685.4474

> <EXACT_MASS>
685.096627737

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3427749367696395

> <JCHEM_AVERAGE_POLARIZABILITY>
57.5332772498226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.1491616341982

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9321971440536678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.029216060431382234

> <JCHEM_PKA_STRONGEST_BASIC>
0.45181541517372936

> <JCHEM_POLAR_SURFACE_AREA>
145.76999999999998

> <JCHEM_REFRACTIVITY>
166.05829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) (DB02651)

Structure for {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid) (DB02651)