3D structure for Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone (DB04144)

49867154
  -OEChem-10051720293D

71 75  0     1  0  0  0  0  0999 V2000
   -4.8447   -1.9571   -3.8882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.9256    1.2879 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2860   -1.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    0.2304    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.9564   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -0.3932    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -2.7082    0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.7637    0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -5.1590    1.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.5237    0.6116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3225    0.8527    1.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5793    0.9777    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.8840   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -1.4556   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    1.3715    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -3.9245   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -2.9436    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.4856   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -3.9259    2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -4.8680   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -1.5609   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.5388   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    2.1563    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    1.0670    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.0943    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    2.3709   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -1.8920   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.8704   -2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    2.6363    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    1.5473    2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -1.5468   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    1.5887   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    2.8654   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    2.3318    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    2.4742   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    0.7027    2.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    0.6909    3.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -0.1670    2.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316    2.5151   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -1.3090    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.7772    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -3.3511    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.0007    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -4.3996   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -3.6744   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -5.8052   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -4.4293   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -4.1716    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -3.4609    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -5.6203    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -1.8384    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    0.0102   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    2.4023   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    0.4540    3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    2.6812   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -2.4197   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -0.5903   -3.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    3.2456   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563    1.3016    3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    1.2443   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    3.5542   -2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.7398    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -0.1436    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    0.1631    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571   -1.2144    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    1.3272    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    1.0471    4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.3185    3.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.8343   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    1.4346   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    3.0003   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 25  1  0  0  0  0
  4 36  1  0  0  0  0
  5 35  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 51  1  0  0  0  0
 22 28  2  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  0  0  0  0
 23 53  1  0  0  0  0
 24 30  2  0  0  0  0
 24 54  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  2  0  0  0  0
 26 55  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 34  2  0  0  0  0
 29 58  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 32 35  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 62  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N=C(N(C(=O)N2CCNCC2)[C@]1([H])C1=CC=C(Cl)C=C1)C1=C(OC(C)C)C=C(OC)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28+/m0/s1

> <INCHI_KEY>
ZXIPEZDMQNYFOO-WUFINQPMSA-N

> <FORMULA>
C30H32Cl2N4O3

> <MOLECULAR_WEIGHT>
567.506

> <EXACT_MASS>
566.185146324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.868572320549441

> <JCHEM_AVERAGE_POLARIZABILITY>
59.50514608653998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.913471532000001

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.818084383581598

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
154.07829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 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-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone (DB04144)

Structure for Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone (DB04144)