3D structure for 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid (DB06955)

25246329
  -OEChem-10051720533D

44 48  0     0  0  0  0  0  0999 V2000
    4.3511    3.8379    0.9263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    3.8095    0.9261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -4.4376   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -4.4549   -0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -2.4971   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -2.5231   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -3.3924   -0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    1.1911    1.8614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    1.1721    1.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.3856    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -1.3906    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.2599    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.2690    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -2.6358   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -2.6438   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.7343   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    0.7232   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    1.6323    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.6150    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0482    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    0.0341    1.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.9569   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    0.9486   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    2.7463   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    2.7256   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -3.1328   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -3.1508   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    2.0672   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    2.0555   -2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    2.9469   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    2.9290   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -4.3552   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -0.4406    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -0.4552    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.6459    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.6227    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.2786   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    0.2752   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.2431   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.2335   -3.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    3.7992   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.7787   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -4.7516   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -4.7756   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 43  1  0  0  0  0
  4 27  1  0  0  0  0
  4 44  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 28  2  0  0  0  0
 22 37  1  0  0  0  0
 23 29  2  0  0  0  0
 23 38  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 39  1  0  0  0  0
 29 31  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06955

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C2=CNC3=C(Cl)C=CC=C23)C(=C(N1)C(O)=O)C1=CNC2=C(Cl)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)

> <INCHI_KEY>
OAMCCJASDLMTOO-UHFFFAOYSA-N

> <FORMULA>
C22H13Cl2N3O4

> <MOLECULAR_WEIGHT>
454.262

> <EXACT_MASS>
453.028311333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990407109775725

> <JCHEM_AVERAGE_POLARIZABILITY>
43.126123259339444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.908362054666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.90205191256352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209386901221793

> <JCHEM_POLAR_SURFACE_AREA>
121.97

> <JCHEM_REFRACTIVITY>
117.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-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 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid (DB06955)

Structure for 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid (DB06955)