CompChem-Database: details for selected entry

ChEBI189691 (103858)

FormulaC42H79NO9
MW742.09
InChIKeyBLFKVICPDXPVLY-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms52
Number_Rings1
Number_Bonds131
Rotat_Bonds41
Unbranched_Chain16
Chiral_Centers8
ONatoms10
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors10
Lipinski_Violations3
XLogP30
XLogP8.98
logP7.3051
PSA168.94
MR213.089
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-509.61754
PM7_Total_Energy_ev-9071.77589
PM7_Electronic_Energy_ev-123403.44737
PM7_Dipole_Debye4.36635
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.728
PM7_LUMO_Energy_ev0.594
PM7_COSMO_Area_square_ang714.12
PM7_COSMO_Volue_cubic_ang1063.69
PM7_Electron_Affinity_ev-0.594
PM7_Ionization_Energy_ev9.728
PM7_Energy_Gap_ev10.322
PM7_Global_Hardness_ev5.161
PM7_Global_Softness_ev0.1937608990505716
PM7_Chemical_Potential_ev-4.567
PM7_Electronigativity_ev4.567
PM7_Back_Donation_Energy_ev-1.29025
PM7_Electrophilicity_ev2.020682910288704
OPENEYE_Name(2~{R})-2-hydroxy-~{N}-[(1~{S},2~{R},3~{E},7~{E})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]octadecanamide
SMILESC(=CCCCCCCCCC)CCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/f/h43H
InChI_3D1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36+,37+,38+,39-,40+,42+/m0/s1
AuxInfo1/1/N:12,11,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,15,32,2,33,1,34,13,35,14,36,3,37,4,38,16,39,42,40,41,9,7,6,8,5,10,43,49,50,51,47,46,48,44,52,45/F:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s3s13;s2;s9;s11;s12;s15;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;;s4;s5s38;s39s40;s5s42;d5;s9s10;s6;s7;s8;s16;s40;s41;s10s39;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s46;s47;s48;s49;s50;s51;/rC:4.6187,9.1792,0;5.6042,9.349,0;3.5816,6.3642,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.3621,2.4319,0;-15.7541,9.9008,0;4.273,8.2409,0;3.9273,7.3025,0;6.2439,8.5804,0;-2.5903,1.1954,0;10.7223,3.2004,0;-14.8157,9.5551,0;6.8837,7.8118,0;10.0826,3.969,0;-13.8774,9.2094,0;7.5235,7.0433,0;9.4428,4.7376,0;-12.939,8.8637,0;8.1633,6.2747,0;8.803,5.5061,0;-12.0007,8.5179,0;-11.0623,8.1722,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;4.2988,9.5635,0;5.777,9.8181,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;10.9778,2.112,0;11.7464,2.7517,0;11.682,2.0476,0;-15.5812,10.37,0;-15.9269,9.4316,0;-16.2232,10.0736,0;3.8038,8.4137,0;4.7422,8.068,0;3.4581,7.4754,0;4.3964,7.1297,0;5.8597,8.2605,0;6.6282,8.9003,0;-2.5025,.7032,0;-2.6781,1.6877,0;11.1066,3.5203,0;10.338,2.8805,0;-14.9886,9.0859,0;-14.6429,10.0242,0;6.4994,7.4919,0;7.268,8.1317,0;10.4668,4.2889,0;9.6983,3.6491,0;-14.0502,8.7402,0;-13.7045,9.6785,0;7.1392,6.7234,0;7.9078,7.3632,0;9.8271,5.0574,0;9.0585,4.4177,0;-12.7662,9.3328,0;-13.1119,8.3945,0;7.779,5.9548,0;8.5475,6.5946,0;9.1873,5.826,0;8.4187,5.1862,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.2736,4.4176,0;-.7664,3.0468,0;
DuplicatesChEBI189691
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189691.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189691.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189691.sdf