3D structure for N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide (DB06930)

11290116
  -OEChem-10051720533D

42 44  0     0  0  0  0  0  0999 V2000
   -0.0193    1.4325   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986   -0.9379    0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.6921    0.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    4.8698    0.7821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    3.6908   -1.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.4877   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.7274   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    0.3149    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -2.6598   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.8116   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.8882   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.4158   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.0061   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.8726    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.2086    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -0.6604   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662    1.5190   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    0.5830   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -1.5725    1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -0.6316    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -0.3601   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    0.2641    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.8163    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    3.6779    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.2496    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    0.4374    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -3.3359   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -3.6258   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.2640   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.4624    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.9046    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -0.2974   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    1.2805   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.9272    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -0.8796    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    0.2291   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    0.7134    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401   -0.5823    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    5.0092    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    5.6434    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    4.5133   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    2.8840   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  2  0  0  0  0
  4 24  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC(=O)CN1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)

> <INCHI_KEY>
WVLDNAVUCUAGDP-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O

> <MOLECULAR_WEIGHT>
318.3724

> <EXACT_MASS>
318.148061218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838142952291815

> <JCHEM_AVERAGE_POLARIZABILITY>
34.140255483369415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.807190612333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296558456483996

> <JCHEM_PKA_STRONGEST_BASIC>
8.7851620651107

> <JCHEM_POLAR_SURFACE_AREA>
83.9

> <JCHEM_REFRACTIVITY>
104.4844

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-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-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide (DB06930)

Structure for N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide (DB06930)