3D structure for ({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester (DB08664)

54689025
  -OEChem-02232013253D

61 63  0     1  0  0  0  0  0999 V2000
   -3.7035    2.2239    1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8519   -1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -0.1600   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    0.2750    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.3523   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.2349    1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -3.1069    0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.8909   -0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.9229   -0.9303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0071   -1.0225   -2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.4560   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.9857   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.2249   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -2.0576   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279   -2.3530   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -2.8907    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    0.9532    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    2.5614   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -3.0343    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    3.0230    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -3.8676    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.0672   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -3.9393    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    3.4080   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    4.2835    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.1074   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    1.5102   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545    0.8123    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    4.6750   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    5.1120    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -2.2926    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -2.7187    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -0.7149    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -1.0740   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.9687   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.2127   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -1.3511   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.5318   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.3465   -4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -3.1931   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094   -2.8480    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -4.5723    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -4.7056    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    3.1244   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -3.8470    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950    4.6195    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    3.1140    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    1.9824    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    2.0944   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    2.4488   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    0.7443   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.6463   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598    1.6324    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4326   -0.1160    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.7427    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.1266   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    5.3221   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    6.0962    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -3.7527    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.6415    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -2.1747   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 56  1  0  0  0  0
  3 22  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5 31  2  0  0  0  0
  6 33  2  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  7 45  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 61  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  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
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08664

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C1=CC(NC(=O)CNC(=O)OC(C)(C)C)=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1

> <INCHI_KEY>
QUQQVMVIWCUYFV-KRWDZBQOSA-N

> <FORMULA>
C25H28N2O6

> <MOLECULAR_WEIGHT>
452.4996

> <EXACT_MASS>
452.194736638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2687408183344698e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
48.445131515249585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.5410015159999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.121141893473286

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.485618095086583

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7356349674909035

> <JCHEM_POLAR_SURFACE_AREA>
113.96

> <JCHEM_REFRACTIVITY>
124.73930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <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 ({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester (DB08664)

Structure for ({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester (DB08664)