3D structure for 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE (DB08227)

19989057
  -OEChem-10051721163D

40 41  0     0  0  0  0  0  0999 V2000
   -3.8394   -0.0107   -0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.0759    2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.0944   -2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.0136   -0.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.0122    0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2807    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.2823   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.0171    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.2488   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.2436   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -2.4130   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -1.6569    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    2.3552   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    1.7468    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.0418    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.0431   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    0.0195    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.0333   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    0.0504    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.3390   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -2.1327    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.1560    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    1.2667   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -2.5482   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.2068   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -3.3706   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.7226    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -2.6426    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -0.9600    2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    2.0846   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    3.3270   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    2.4947   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.7472    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.0976    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.8195    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    0.9221    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.8619    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.9404   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.8435   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.0190    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

> <INCHI_KEY>
ZHMZILPINCAHPK-UHFFFAOYSA-N

> <FORMULA>
C13H22N2O3

> <MOLECULAR_WEIGHT>
254.3254

> <EXACT_MASS>
254.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4766947971200886e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43974099313693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.11358167766666671

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741969540709816

> <JCHEM_PKA_STRONGEST_BASIC>
2.3942002718240043

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
67.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 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-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE (DB08227)

Structure for 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE (DB08227)