3D structure for 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08722)

5289564
  -OEChem-10051721263D

54 56  0     1  0  0  0  0  0999 V2000
    2.7372   -2.6817   -0.9078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.0338   -1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119    1.3510    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5158   -0.6877    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -0.9176    0.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7766   -1.1380    1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.1620   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.8888    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.7950   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.2738    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.0909   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.9488    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.7420   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1470    0.3346    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8195   -0.3160    1.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7872    1.1156    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.1123    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    0.0834   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.0302   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1391    0.5787   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -1.0914    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.1349   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.2752   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.1615   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    1.2485   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284   -0.3668    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4303   -0.5689   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    0.1943   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.8944   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    0.8380    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.9494    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.7469    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    1.8559   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    0.3339   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -0.7946    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.1028   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -0.9677   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    0.8953    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8367    2.0132    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.7267    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    1.7839   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834   -0.3419    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546    1.2703   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    1.8184    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1432    1.3271   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -1.1282   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9936   -2.1252    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -0.6344    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.0682    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    2.2417   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    2.1847   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5740    0.1354   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2495   -0.4223    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5056   -1.5824   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 26  2  0  0  0  0
  7  8  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 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
WOJFAPUTPSWFLJ-INIZCTEOSA-N

> <FORMULA>
C21H27ClN2O3

> <MOLECULAR_WEIGHT>
390.904

> <EXACT_MASS>
390.171020447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011433556371887068

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71130346147231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.167404064000001

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0588997106289613

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.4614

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 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-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08722)

Structure for 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole (DB08722)