3D structure for (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM (DB04617)

5287586
  -OEChem-10051720383D

57 59  0     0  0  0  0  0  0999 V2000
   -4.3183   -0.7972    0.3966 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5002    0.6112   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.6823    1.2710 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8200    1.0333    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    2.5155    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    0.5315    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    3.3370    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    1.4126    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0417    2.8684    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.1307   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.2479   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -1.6995    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.9425   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.4991   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.4903   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.0841   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.0892   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    0.6952   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.1937   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -3.0681    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105   -0.3101    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -3.5585   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -3.9942   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5916    0.3113    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    2.8266   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    2.7602    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    3.2397    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    4.3980    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    1.3555    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    1.0388    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    3.5002    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    2.9723   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -1.1368    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.1742    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.0544   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.6909   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.4080   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.7928   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -0.4115   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.1829    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    1.9965   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.3722   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -0.2153    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -0.8148   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759    1.5862    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.0210   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.8982   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -3.4190    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658   -1.1927   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -0.6538    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -4.2830   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198    0.5912   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    1.1802    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -5.0569   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928   -1.5269    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548   -0.2929    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1875   -0.9762    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 24  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 54  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  2   1   1   3   1
M  END
> <DATABASE_ID>
DB04617

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2

> <INCHI_KEY>
LFBAUYQQFKFFCF-UHFFFAOYSA-P

> <FORMULA>
C21H33N3

> <MOLECULAR_WEIGHT>
327.5068

> <EXACT_MASS>
327.267448071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9861853796472162

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70329601782068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
4.488462027666667

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.226224138966844

> <JCHEM_POLAR_SURFACE_AREA>
53.81

> <JCHEM_REFRACTIVITY>
116.14579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-06 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 (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM (DB04617)

Structure for (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM (DB04617)