3D structure for N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine (DB08130)

25023709
  -OEChem-10051721153D

39 41  0     0  0  0  0  0  0999 V2000
    6.5603   -3.1598    0.7255 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573    1.8544   -0.5908 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    4.4594   -0.2777 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -2.4100   -1.8429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.8075   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -0.2005   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.3322   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.7941    0.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.3171    0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0996   -2.2043   -0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.1450   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.4708    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.4472    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    2.1546   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    2.8061    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -0.8648   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.4682    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    3.4899   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    3.8157    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.3476    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.0804   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -1.9706   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.4170    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -2.6285   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.0749    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -2.1806    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -0.7944   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    3.0911    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -1.7644    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -2.3182   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    4.8554    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    0.5245   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100   -0.7675   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5396   -0.2313    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.4231    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -3.4880   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.7134    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0295   -1.9453   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015   -2.9881   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 20  2  0  0  0  0
 10 21  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)

> <INCHI_KEY>
FPDWDLAITHFTTP-UHFFFAOYSA-N

> <FORMULA>
C16H13F3IN5O

> <MOLECULAR_WEIGHT>
475.207

> <EXACT_MASS>
475.011688098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999944675887431

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75245644920253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.6998539522486094

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.836488905044678

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209494798764576

> <JCHEM_PKA_STRONGEST_BASIC>
11.776379205234132

> <JCHEM_POLAR_SURFACE_AREA>
89.0

> <JCHEM_REFRACTIVITY>
112.2

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-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 N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine (DB08130)

Structure for N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine (DB08130)