3D structure for {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid (DB04285)

448025
  -OEChem-10051720323D

67 72  0     1  0  0  0  0  0999 V2000
   -2.9378   -1.3334   -1.3994 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.5174   -0.7196 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    2.6025    1.3724 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.5158    1.4826 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.0034   -1.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045    1.8023   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    2.5228   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.7177   -0.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -1.0144    1.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.5380   -2.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.7107   -2.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.5469   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1433   -0.2196    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.7347   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -0.9664   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.1969    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -2.9303   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    1.9065   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -3.5817   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.7748    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    1.5375    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -1.6367   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -1.4124    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -3.5424    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    0.9558    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.3918    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    1.9205    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.4054   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -4.9301   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -4.8877    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    1.3657    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867   -2.0440   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.6030    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020   -5.5704    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    3.5373   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5157   -2.2253    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1627   -2.0083    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    3.8932    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    4.2292   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    4.9661    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    5.3023   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    5.6707    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -1.0562    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    0.5748    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.0782   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4867   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    2.3531    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -1.8248    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    2.3050    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -3.0377    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -1.1536    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    2.9738    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.9626   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -5.4679   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -5.4131    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -2.2152   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -1.4363    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -6.6157    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -2.5402    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8987   -2.1544    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    3.3598    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    3.9551   -2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    5.2499    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    5.8511   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   -0.1606   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    1.9622   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    6.5053    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 28  2  0  0  0  0
 18 47  1  0  0  0  0
 19 29  2  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  2  0  0  0  0
 23 33  2  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 35  1  0  0  0  0
 28 53  1  0  0  0  0
 29 34  1  0  0  0  0
 29 54  1  0  0  0  0
 30 34  2  0  0  0  0
 30 55  1  0  0  0  0
 32 36  1  0  0  0  0
 32 56  1  0  0  0  0
 33 37  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 40  1  0  0  0  0
 38 61  1  0  0  0  0
 39 41  2  0  0  0  0
 39 62  1  0  0  0  0
 40 42  2  0  0  0  0
 40 63  1  0  0  0  0
 41 42  1  0  0  0  0
 41 64  1  0  0  0  0
 42 67  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(N1N=NC2=CC=CC=C12)C1=NC2=CC=CC=C2S1)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1

> <INCHI_KEY>
GBLDYRVJENYQNH-AGLOJYHOSA-N

> <FORMULA>
C31H25F2N4O3PS

> <MOLECULAR_WEIGHT>
602.591

> <EXACT_MASS>
602.135304298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5959385510682291

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79209572164491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.861358421583371

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.132260690869835

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6918076612718158

> <JCHEM_PKA_STRONGEST_BASIC>
1.998800541292282

> <JCHEM_POLAR_SURFACE_AREA>
101.13

> <JCHEM_REFRACTIVITY>
169.77010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid (DB04285)

Structure for {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid (DB04285)