3D structure for 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid (DB02316)

11113761
  -OEChem-10051719533D

51 53  0     0  0  0  0  0  0999 V2000
   -6.0234   -1.0270   -1.9492 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    1.9964    2.4480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.6517   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -4.4608    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -3.3706    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    2.9785   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963    2.9853    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -1.4001   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.9801   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -0.0453   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.7339   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    0.3907   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -1.4543    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -2.5136    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    1.3220    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.5744    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.4391   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.9826    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675    1.7644   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074    0.1896   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    0.8879   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -3.4297    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038    2.6383    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.1074    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765    0.5389    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521    0.1695   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    1.5088    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    0.7698   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2122    2.1091    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0878    1.7396    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.4674   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -1.8620   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.8441    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.5435    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -0.4997   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.8975   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    0.8184    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    2.2126    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -3.3359    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    0.9948   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.5706    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    0.8790   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    2.3265   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    1.7978   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -0.1731    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.1412   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -5.0771    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9359    3.5332    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4020    0.4933   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5239    2.8665    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0655    2.2070   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
JTGPYFFQVOIJKR-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl2NO5

> <MOLECULAR_WEIGHT>
450.312

> <EXACT_MASS>
449.079678201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9974170804119942

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02620461799516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.540953690333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.453844687691669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2988205042241687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869025343161365

> <JCHEM_POLAR_SURFACE_AREA>
88.75999999999999

> <JCHEM_REFRACTIVITY>
114.6013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid (DB02316)

Structure for 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid (DB02316)