3D structure for {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone (DB07237)

44129624
  -OEChem-10051720583D

47 50  0     1  0  0  0  0  0999 V2000
    6.7570   -3.2146   -0.6473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.8649    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    3.6861   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -2.2628    1.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9376   -0.9870    0.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7756   -1.3953   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7714   -2.5318   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -2.9635    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047   -0.2995    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    1.2611    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    0.9926    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9328   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0676   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.3959    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    2.3362   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    2.4860   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.5151   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.2976   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.9107    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.2133   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.0043    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.6930   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.2304    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -1.2623    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773   -2.2367   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -2.2920    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8050   -0.3187    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616   -1.7628   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -0.5696   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6601   -2.1913   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211   -3.3518   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743   -2.6696    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0644   -4.0471    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -2.1059    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -1.0087    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -0.0132    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.4987    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.1437   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.1892    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    2.8569   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    2.9196    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.1187   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    1.3455    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.7026   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.5784    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4614   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -2.5477    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1

> <INCHI_KEY>
VUWFJUJWAWMRQN-HXUWFJFHSA-N

> <FORMULA>
C22H21NO2S

> <MOLECULAR_WEIGHT>
363.473

> <EXACT_MASS>
363.129299611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996595549694267

> <JCHEM_AVERAGE_POLARIZABILITY>
41.278316993163834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({4-[4-(thiophen-3-yl)benzoyl]phenoxy}methyl)pyrrolidine

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.8037560243333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.467805122187686

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
105.2743

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone (DB07237)

Structure for {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone (DB07237)