3D structure for 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole (DB08721)

441047
  -OEChem-10051721263D

57 59  0     0  0  0  0  0  0999 V2000
   -4.4713   -2.3483    1.5999 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    2.6613   -0.2959 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.0184    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -2.9270   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0555   -0.4292    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -0.3092    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564    1.3003    0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    3.9151   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -2.7670    0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8582    1.6941   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.1875   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -1.2154   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.5959    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -1.8392   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.5249   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.8368   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.9471   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -1.5774   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    0.1714    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588    0.4815    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474   -1.0772   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -0.8642    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092    1.3620    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    0.6447   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -0.7092    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.5171   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3327   -0.1312   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2851    1.3540   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    0.1662    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397    2.4212    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250    3.5796   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -2.2055   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -0.5956   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.1942   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -1.7850    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.1939    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    0.4103    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -2.8697   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.2817   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599   -1.5284   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.1053   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.0118   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.4508   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   -1.9217   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -1.5281    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317    2.4482   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1197   -0.3961    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720   -0.7137   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7650    1.6039   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7866    1.9185    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691   -0.6283    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2997    0.4354    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    2.6961    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    2.1760    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244    3.3001   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    4.4560   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6029    4.6577   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 57  1  0  0  0  0
  9 18  2  0  0  0  0
 10 24  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCOCC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

> <INCHI_KEY>
JLSNWEWWUSOSMP-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2N2O6

> <MOLECULAR_WEIGHT>
473.347

> <EXACT_MASS>
472.116791988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.423023969486472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
50.293911420254304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.664638265333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115898708553182

> <JCHEM_PKA_STRONGEST_BASIC>
2.7343258562052037

> <JCHEM_POLAR_SURFACE_AREA>
95.54

> <JCHEM_REFRACTIVITY>
117.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole (DB08721)

Structure for 5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole (DB08721)