3D structure for 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL (DB08309)

6852201
  -OEChem-10051721183D

66 69  0     0  0  0  0  0  0999 V2000
    3.4545   -2.3427   -1.2246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.5272   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050   -3.6278   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.7007   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769    2.5779    2.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.7004    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534    0.4047    0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    0.0281    0.6681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -2.4873    0.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.9088    0.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -1.7462    1.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    3.3158   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    3.6783   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    4.1400    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    5.1777   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    5.6387    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    5.9937   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.8207   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.2208    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.2078    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.1921   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -1.5423    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.9319   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.9794    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -2.5086   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5276    0.3084    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -2.7748   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -3.4925    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -1.6578   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    1.3063    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3438   -0.5569    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -3.6256    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7911   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337    1.6364    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    3.5589   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.3659   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    3.1341   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    3.9338    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    3.8557    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    5.4671   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    5.4075   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    6.1913    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    5.9550   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    5.8108    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    7.0626   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    1.2549   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814    1.5481    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -0.2670   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.6190    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -1.8764   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -0.5555   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6554    1.3870    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852    0.8928    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    0.7191   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134   -0.6170    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -3.8195    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    0.9104    2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850    2.2342    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -4.1612    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.8879   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773   -0.3241    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -4.3946    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -1.1408   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    0.7395    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593    2.0755    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102    2.7692    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 34  1  0  0  0  0
  5 66  1  0  0  0  0
  6 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  7 52  1  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 56  1  0  0  0  0
 11 22  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 34  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08309

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCNCCS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

> <INCHI_KEY>
AMFGILNPFBVREA-UHFFFAOYSA-N

> <FORMULA>
C23H32N6O4S

> <MOLECULAR_WEIGHT>
488.603

> <EXACT_MASS>
488.220574232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.14289723567091095

> <JCHEM_AVERAGE_POLARIZABILITY>
52.98273115617366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.0402963782538523

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.139888564012317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.007844623062748

> <JCHEM_PKA_STRONGEST_BASIC>
8.040910691763138

> <JCHEM_POLAR_SURFACE_AREA>
142.11999999999998

> <JCHEM_REFRACTIVITY>
129.92840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL (DB08309)

Structure for 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL (DB08309)