3D structure for Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone (DB02872)

5288631
  -OEChem-10051720043D

75 79  0     1  0  0  0  0  0999 V2000
   -4.4154   -2.0531   -4.5780 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903   -0.4981    2.0350 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    0.4974   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    2.2394    2.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108   -5.4468    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    5.8278   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.1417    0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -1.5979   -0.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -3.5835   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    1.5445    1.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.7016    0.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6563    0.1467    1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6624   -2.3458    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.2956   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -2.8305    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -2.7568   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -0.2659   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    1.4280    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -1.0331   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532   -0.0117    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -4.0551   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.5748    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -2.1931   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -0.1739   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    0.8069    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.9762    2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -5.0011    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.9413    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    3.3090   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -2.4973   -1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -0.4780   -3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936    0.6617    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -1.1216    2.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -1.6398   -3.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    4.0326    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    4.4001   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183   -0.3027    1.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286    4.7620   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    1.6285    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.3865    3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    6.5302   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -1.6480    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -0.1300    2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.7206    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -3.1991    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -1.6523   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -3.1562   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.9697    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -3.4441    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.8826   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824   -3.3371   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722   -3.2226    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -4.5937   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -2.8703    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.7516   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.5617    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.6226    3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735   -4.5242    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -5.8757    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    3.0400   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -3.4067   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.2031   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.3070    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -1.8784    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    4.3273    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    4.9227   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -5.9245    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996    2.3367    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    1.3446    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.2914    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081    0.6516    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.1393    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    7.3463   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    5.8920   -2.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    6.9884   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 39  1  0  0  0  0
  5 27  1  0  0  0  0
  5 67  1  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 54  1  0  0  0  0
 24 31  2  0  0  0  0
 24 55  1  0  0  0  0
 25 32  1  0  0  0  0
 25 56  1  0  0  0  0
 26 33  2  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  2  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 32 37  2  0  0  0  0
 32 63  1  0  0  0  0
 33 37  1  0  0  0  0
 33 64  1  0  0  0  0
 35 38  2  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 39 40  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N=C(N(C(=O)N2CCN(CCO)CC2)[C@]1([H])C1=CC=C(Br)C=C1)C1=C(OCC)C=C(OC)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1

> <INCHI_KEY>
PVRYEWOXWGDQHA-URLMMPGGSA-N

> <FORMULA>
C31H34Br2N4O4

> <MOLECULAR_WEIGHT>
686.434

> <EXACT_MASS>
684.09468089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3686234578266256

> <JCHEM_AVERAGE_POLARIZABILITY>
65.61079069235657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.519258330666668

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593096981669113

> <JCHEM_PKA_STRONGEST_BASIC>
6.765764995706258

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
166.88249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-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 Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone (DB02872)

Structure for Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone (DB02872)