CompChem-Database: details for selected entry

ChEBI187624_s0 (102037)

FormulaC49H93O13P
MW921.24
InChIKeyPUAXLUSFGJQSPI-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds156
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.75
logP10.6211
PSA219.32
MR255.443
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-812.10279
PM7_Total_Energy_ev-11296.1538
PM7_Electronic_Energy_ev-160840.04093
PM7_Dipole_Debye4.63306
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.56
PM7_LUMO_Energy_ev-0.792
PM7_COSMO_Area_square_ang883.36
PM7_COSMO_Volue_cubic_ang1252.3
PM7_Electron_Affinity_ev0.792
PM7_Ionization_Energy_ev9.56
PM7_Energy_Gap_ev8.768
PM7_Global_Hardness_ev4.384
PM7_Global_Softness_ev0.2281021897810219
PM7_Chemical_Potential_ev-5.176
PM7_Electronigativity_ev5.176
PM7_Back_Donation_Energy_ev-1.096
PM7_Electrophilicity_ev3.0555401459854012
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h20-21,41,44-49,52-56H,3-19,22-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h20-21,41,44-49,52-56H,3-19,22-40H2,1-2H3,(H,57,58)/b21-20-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,2,1,13,45,19,43,25,41,31,39,37,33,34,27,28,21,22,15,16,47,48,49,3,4,5,6,7,8,9,10,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,2,1,13,45,19,43,25,41,31,39,37,33,34,27,28,21,22,15,16,47,48,49,3,4,5,6,7,8,9,10,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32s35;s33;s36;s39;s40;s41;s42;s43;s44s45;;;s47s48;d3;d4;;s5;s6;s7;s8;s9;;s3s47;s4s49;s10;s48;d52s58s61s62;s1;s2;s5;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s53;s54;s55;s56;s57;s58;/rC:-7.0659,13.7098,0;-8.0504,13.5342,0;3.4757,6.4213,0;-.623,6.062,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-14.4933,21.182,0;16.4769,17.3742,0;-6.4216,12.945,0;-8.6947,14.299,0;4.2404,7.0655,0;-1.2673,6.8268,0;-13.849,20.4172,0;15.7121,16.7299,0;-5.7774,12.1803,0;-9.339,15.0638,0;5.0052,7.7098,0;-1.9116,7.5916,0;-13.2048,19.6525,0;14.9473,16.0857,0;-5.1331,11.4155,0;-9.9833,15.8286,0;5.77,8.3541,0;-2.5559,8.3564,0;-12.5605,18.8877,0;14.1826,15.4414,0;-4.4888,10.6507,0;-10.6276,16.5933,0;6.5348,8.9984,0;-3.2002,9.1211,0;-11.9162,18.1229,0;13.4178,14.7971,0;-3.8445,9.8859,0;-11.2719,17.3581,0;7.2996,9.6427,0;12.653,14.1528,0;8.0643,10.287,0;11.8882,13.5085,0;8.8291,10.9313,0;11.1235,12.8642,0;9.5939,11.5756,0;10.3587,12.2199,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;3.6513,5.4368,0;-.9632,5.1217,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-6.8959,14.18,0;-8.2205,13.064,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-14.8757,20.8599,0;-14.111,21.5042,0;-14.8155,21.5644,0;16.799,16.9919,0;16.1548,17.7566,0;16.8593,17.6964,0;-6.0393,13.2672,0;-6.804,12.6229,0;-8.3123,14.6212,0;-9.0771,13.9769,0;4.5626,6.6832,0;3.9183,7.4479,0;-1.6497,6.5047,0;-.8849,7.149,0;-13.4667,20.7394,0;-14.2314,20.0951,0;15.39,17.1123,0;16.0343,16.3476,0;-5.395,12.5024,0;-6.1597,11.8581,0;-8.9566,15.3859,0;-9.7214,14.7416,0;5.3274,7.3274,0;4.6831,8.0922,0;-2.294,7.2694,0;-1.5292,7.9137,0;-12.8224,19.9746,0;-13.5871,19.3303,0;14.6252,16.468,0;15.2695,15.7033,0;-4.7507,11.7376,0;-5.5155,11.0933,0;-9.6009,16.1507,0;-10.3657,15.5064,0;6.0922,7.9717,0;5.4479,8.7365,0;-2.9383,8.0342,0;-2.1735,8.6785,0;-12.1781,19.2098,0;-12.9429,18.5655,0;13.8604,15.8238,0;14.5047,15.059,0;-4.1064,10.9728,0;-4.8712,10.3286,0;-10.2452,16.9155,0;-11.01,16.2712,0;6.8569,8.616,0;6.2126,9.3808,0;-3.5826,8.799,0;-2.8178,9.4433,0;-12.2986,17.8008,0;-11.5338,18.445,0;13.0956,15.1795,0;13.7399,14.4147,0;-3.4621,10.2081,0;-4.2269,9.5638,0;-10.8895,17.6803,0;-11.6543,17.036,0;7.6217,9.2603,0;6.9774,10.0251,0;12.3309,14.5352,0;12.9752,13.7704,0;8.3865,9.9046,0;7.7422,10.6694,0;11.5661,13.8909,0;12.2104,13.1261,0;9.1513,10.5489,0;8.507,11.3137,0;10.8013,13.2466,0;11.4456,12.4818,0;9.916,11.1932,0;9.2718,11.958,0;10.0365,12.6023,0;10.6808,11.8375,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
DuplicatesChEBI187624_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187624_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187624_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187624_s0.sdf