3D structure for N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide (DB07801)

24893974
  -OEChem-10051721093D

60 62  0     0  0  0  0  0  0999 V2000
   -4.1859   -2.5427   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -1.5157    2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.4338   -0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -1.5926    0.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -1.6837   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    1.4019   -2.3377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.6131    1.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.1948   -1.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    1.9938    0.5064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.9985   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    2.5179    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.3348    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    2.9228    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -1.1858    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -1.8562    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    2.2904   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.1455    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -1.3527    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -2.0363    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.8169   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.4976    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -2.1162    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -1.6789    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.7447    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.6791   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -2.8312   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    1.9892    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.9111   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -3.2686   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    1.0392   -2.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    2.4472    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206    0.7831   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    0.5825   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    2.9336    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    2.9546   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    0.5861    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823    0.7223    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.5779    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    4.0174    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -1.4529    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7515   -1.6134    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    2.2283   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    0.6769    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    0.5027   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327   -1.0358    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.7223    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860   -1.8943   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -0.0508    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.1883    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -1.0537    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -1.8176   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -3.1479   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.5660    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    2.2200    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480    2.3208   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.3655   -2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -3.2976   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -3.8925   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.6707   -3.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.7142    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 24  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 45  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  5 51  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  6 56  1  0  0  0  0
  7 16  2  0  0  0  0
  7 31  1  0  0  0  0
  8 25  1  0  0  0  0
  8 30  2  0  0  0  0
  9 25  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  2  0  0  0  0
 20 25  2  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 50  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC(=O)C1=CC=CC(NC(=O)CCCCCNC2=C3N=CNC3=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)

> <INCHI_KEY>
WOYITRCGMUXUDE-UHFFFAOYSA-N

> <FORMULA>
C22H29N7O2

> <MOLECULAR_WEIGHT>
423.5114

> <EXACT_MASS>
423.238273207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010204417442113794

> <JCHEM_AVERAGE_POLARIZABILITY>
46.113711219840475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.496003203333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.773070269889859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86969632025613

> <JCHEM_PKA_STRONGEST_BASIC>
4.074150299287858

> <JCHEM_POLAR_SURFACE_AREA>
124.69

> <JCHEM_REFRACTIVITY>
122.95969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 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 N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide (DB07801)

Structure for N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide (DB07801)