3D structure for N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE (DB07991)

16750040
  -OEChem-10051721123D

56 59  0     1  0  0  0  0  0999 V2000
   -1.6044   -2.2760   -0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984    0.7798    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -2.0360    0.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    1.6320   -0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.8319   -0.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8765   -0.0780    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -2.3398    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.9348    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354   -0.4202    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    1.1894    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -0.8908   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214    0.6697   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.8234    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -4.2991    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.0062    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -0.4447   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -1.5560    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    0.6804   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696   -1.5595    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -0.4573   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.9330   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    2.8661    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.1418    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.6277   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    2.7215   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    3.6547    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.5552    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733   -0.2144   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    0.3771    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    3.5824   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.7424   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -2.4354    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -3.0013   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.3136    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -1.5978    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.2080    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -0.7724   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.6756    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    2.5337   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -4.4426    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -4.6650    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -4.9248   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -2.4245    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    1.5380   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837   -2.4330    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9738   -0.4815   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    1.2652   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.9335    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    0.2830    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.0890   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    2.6636   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    4.3246    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    1.0141    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   -0.3564   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    4.1954   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3210    1.1661    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 29  1  0  0  0  0
  2 56  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  2  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 30  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07991

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(CCC1=CC=C(O)C=C1)NC(=O)CC1=C(NC2=C1C=CC=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1

> <INCHI_KEY>
APLJSSOXDWUNGV-GOSISDBHSA-N

> <FORMULA>
C26H26N2O2

> <MOLECULAR_WEIGHT>
398.4968

> <EXACT_MASS>
398.199428086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031120655560800702

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86403271359379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.264428726333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.751059790764554

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505600051902944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.019539596426408

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
120.55300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 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-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE (DB07991)

Structure for N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE (DB07991)