3D structure for N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE (DB08776)

739358
  -OEChem-10051721273D

26 27  0     0  0  0  0  0  0999 V2000
    0.2761   -1.7087    0.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -2.4032   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    1.4009    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.3861    0.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.8000   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -0.6982    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    1.9000   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.9835   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.0179    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831    0.6870   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.6155   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.1973   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.3893   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    0.1746    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -0.5656    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    2.9145   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    1.5449   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    2.4566    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    2.6518   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.1226    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    1.2948    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -0.8631    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.6961    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -1.0935    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    0.1413   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596   -1.2853   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08776

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=NC2=C(S1)C(=O)NCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

> <INCHI_KEY>
OYHOEDBNAJPFKK-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O2S

> <MOLECULAR_WEIGHT>
225.268

> <EXACT_MASS>
225.057197301

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11247921247674744

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557948966955458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.11912788166666664

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.051420649243484

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.897110128685922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9188728897049905

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
56.8487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 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 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE (DB08776)

Structure for N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE (DB08776)