3D structure for (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one (DB06842)

6603746
  -OEChem-10051720513D

42 43  0     1  0  0  0  0  0999 V2000
   -2.9967   -0.3175   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -0.1507    0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.9961    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    0.0859    0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.6803   -0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.9974    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7544    0.3298   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    2.1689   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.5553   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.4629    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -0.0221   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -1.8910   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -0.8416   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -2.1857   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -2.7104   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.9741   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994    0.7586    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    3.1729    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    4.3968    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -4.3573    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.3302    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.0927   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.2491   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    3.0249    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.5006   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.7488    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    2.1936   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.0242   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.3100   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -3.7437    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    2.2307   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    1.7200   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.4383    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.9952    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    2.9281    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.4112    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    4.6879   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    4.2032   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    5.2427    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -4.4436    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724   -4.8541    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -4.8762   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=CC(OCCCC)=C(OC)C=C2)CNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1

> <INCHI_KEY>
PDMUULPVBYQBBK-GFCCVEGCSA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.3468

> <EXACT_MASS>
278.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.4970415732560577e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
30.838915545896874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9934512020000006

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.34652593263688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2469734018721197

> <JCHEM_POLAR_SURFACE_AREA>
59.589999999999996

> <JCHEM_REFRACTIVITY>
76.80480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one (DB06842)

Structure for (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one (DB06842)