3D structure for N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide (DB08582)

24764443
  -OEChem-10051721233D

60 62  0     1  0  0  0  0  0999 V2000
   -6.0293   -3.8056    0.4950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.3951   -2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -0.3092    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.2401   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -2.5029    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    1.4626   -0.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504   -0.1144   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.9513   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    3.6568   -0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2596    2.2114    1.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2336    3.6482    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    2.8108   -0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.4145    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.0848   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    2.2139    3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    0.3553   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.9811   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -1.5927   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -1.6405   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -1.4074    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    0.8645   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -2.8638    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -1.2008    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    0.9781    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -0.8839   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1798   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.4052   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -2.9112    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -1.4231   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -3.5230    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    3.2115   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.7297    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    4.1881    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    4.1843    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    3.2505   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072    2.7687   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    0.3869    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    1.8406    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    5.6808   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    5.0919   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    5.5791   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    2.6830    3.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    2.7635    3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    1.1916    3.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -1.1599   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -2.0714    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -1.8764   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    0.4988   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    1.8423   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686   -0.7980    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -2.1548    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2282    1.6263    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538    1.4080    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -0.0259   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -3.4078    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -1.0930    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8002   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.2005   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.5254   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -4.5130    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5 29  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 28  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 30  2  0  0  0  0
 22 55  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=C(NC(=O)CCC(=O)N2CCOCC2)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

> <INCHI_KEY>
DELARNBPJXTDBD-IYBDPMFKSA-N

> <FORMULA>
C22H30BrN3O4

> <MOLECULAR_WEIGHT>
480.395

> <EXACT_MASS>
479.14196911

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.801516948382643e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
48.03516985597008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.754784831666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00263915763107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9320983787841567

> <JCHEM_POLAR_SURFACE_AREA>
78.95

> <JCHEM_REFRACTIVITY>
120.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 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 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide (DB08582)

Structure for N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide (DB08582)