3D structure for 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE (DB08576)

6852124
  -OEChem-10051721233D

29 29  0     0  0  0  0  0  0999 V2000
   -0.6513    0.6369    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    1.7102    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.5396   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -1.4278   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3652    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    0.1699    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.3332    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -0.8525    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    0.3423   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    1.5294    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -0.1406   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.4624    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.4364   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134   -0.4862   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -0.5225    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -1.8305    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.9992    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.6023   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    0.6763   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    1.0785   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    1.8330    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.4803    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    2.3239    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -1.0533   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -1.0823    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.9428    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    0.1377    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -1.1030   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -1.1373    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3

> <INCHI_KEY>
CLBJJWUUSJAAPJ-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O2

> <MOLECULAR_WEIGHT>
197.2343

> <EXACT_MASS>
197.116426739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6920799447382071

> <JCHEM_AVERAGE_POLARIZABILITY>
20.962658633870934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.3209296553333335

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.72007907536892

> <JCHEM_PKA_STRONGEST_BASIC>
7.351697336097427

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
53.14099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 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 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE (DB08576)

Structure for 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE (DB08576)