3D structure for 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole (DB08720)

1786
  -OEChem-10051721263D

45 47  0     0  0  0  0  0  0999 V2000
   -0.9105   -0.2727    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    0.7731    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -1.1264   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265    1.0847   -0.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038    0.1223    0.5510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.8043    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    0.1558    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.0664    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    1.0138   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.5913    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604    0.3966   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -0.4690   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.1988    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.0483    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -0.6138   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391    0.0324   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    1.0045    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.3276    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    1.0800    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.2521    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496   -0.8704   -0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    0.6350   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2976   -1.4482   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.9685   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.7879    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.0094    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.8402   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.2680    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.0463    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.0187   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.1328   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    1.5444    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.7754   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -0.9347   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    1.9122    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -2.2667    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963   -1.2738   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113   -1.3559   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5747    0.9514   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571    1.0664   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    2.0299   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -2.1504    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1900   -0.8320   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.1872   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024   -1.9898   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

> <INCHI_KEY>
IWZDYGHUSXWPPM-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O3

> <MOLECULAR_WEIGHT>
314.3789

> <EXACT_MASS>
314.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009800368137517215

> <JCHEM_AVERAGE_POLARIZABILITY>
36.292011864516475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2576470329999996

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.99167352934922

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-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-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole (DB08720)

Structure for 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl osoxazole (DB08720)