3D structure for 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08726)

55717
  -OEChem-10051721263D

51 53  0     0  0  0  0  0  0999 V2000
    2.1203    1.4504    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0138   -1.0402   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    0.2221   -1.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2732   -0.5333   -1.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -1.4102    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.3847    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -0.5882    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.0666    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -0.1166    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.9215    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -1.0747    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    0.5018    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392   -0.6168    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6261    0.1661    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    0.9906    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6184    0.1837   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    0.0577   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0754    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.5902   -0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -0.4337   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -0.5418    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.1237   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -0.5449   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -1.4256   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9171    0.8755   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    1.3853    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.4604   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.5844    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -0.6799    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.0593    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -0.1599    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    0.8770    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.0035   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.9260    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.0090   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -1.1842    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -2.0710    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.5009    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    0.4695    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249    0.6499    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.5514    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    2.4210   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -1.3693    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    1.6146   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562    0.1107   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -1.1284   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367   -2.4412   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -1.0214    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0558    1.4186    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7398    0.1597   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9912    1.5990   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

> <INCHI_KEY>
FKLJPTJMIBLJAV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O3

> <MOLECULAR_WEIGHT>
342.432

> <EXACT_MASS>
342.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000980036911672627

> <JCHEM_AVERAGE_POLARIZABILITY>
40.534424218148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.146784363

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.991673573090658

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.23780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 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 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08726)

Structure for 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08726)