3D structure for 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole (DB08728)

129539
  -OEChem-10051721263D

39 41  0     0  0  0  0  0  0999 V2000
   -0.8376    2.6096   -0.7371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.8198   -0.4378 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1171   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    1.1750    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    1.2559    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274   -1.0976    0.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900    1.1174   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.0612   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.0129    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -0.0555    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.0269    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -0.0751   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -0.1036   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.0601    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0540    0.9575    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -0.5259    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.1239   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -1.2885   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -0.9367    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    1.1096   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.3027   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   -0.2008   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4200   -0.7184   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -0.9545   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.7917   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.8695    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -0.8924    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.9175    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    0.8572    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7606    1.5548    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    1.2569    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8182   -0.9589    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8392   -0.7329   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    2.0799   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -2.2274   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -2.0073    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -1.8128   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616   -0.3983   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.3548    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08728

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

> <INCHI_KEY>
TUGBWRGTMLOFAX-UHFFFAOYSA-N

> <FORMULA>
C16H16Cl2N2O3

> <MOLECULAR_WEIGHT>
355.216

> <EXACT_MASS>
354.053797802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.472526824591422e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.315492234758906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.5765990556666662

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6588643383027972

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.44339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-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 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole (DB08728)

Structure for 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole (DB08728)