CompChem-Database: details for selected entry

ChEBI186327_s0 (100869)

FormulaC48H85O13P
MW901.17
InChIKeyUNISCSAECSQMPE-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.3
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-729.98656
PM7_Total_Energy_ev-11062.68007
PM7_Electronic_Energy_ev-159118.59354
PM7_Dipole_Debye7.28459
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.201
PM7_LUMO_Energy_ev-0.452
PM7_COSMO_Area_square_ang801.82
PM7_COSMO_Volue_cubic_ang1239.61
PM7_Electron_Affinity_ev0.452
PM7_Ionization_Energy_ev9.201
PM7_Energy_Gap_ev8.749
PM7_Global_Hardness_ev4.3745
PM7_Global_Softness_ev0.22859755400617213
PM7_Chemical_Potential_ev-4.8265
PM7_Electronigativity_ev4.8265
PM7_Back_Donation_Energy_ev-1.093625
PM7_Electrophilicity_ev2.6626016973368385
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-nonadecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,40,43-48,51-55H,3-10,12,14-16,18,20-22,24,26-28,30,32-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,40,43-48,51-55H,3-10,12,14-16,18,20-22,24,26-28,30,32-39H2,1-2H3,(H,56,57)/b13-11-,19-17-,25-23-,31-29-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:17,18,26,27,31,32,29,34,23,36,8,38,6,40,21,42,4,44,2,45,19,43,1,41,3,39,20,37,5,35,7,33,22,30,28,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:17,18,26,27,31,32,29,34,23,36,8,38,6,40,21,42,4,44,2,45,19,43,1,41,3,39,20,37,5,35,7,33,22,30,28,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s17;s18;s22s25;s23;s24;s26s29;s27;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s52;s53;s54;s55;s56;s57;/rC:-3.8084,12.5314,0;-1.8395,12.8826,0;-4.1486,11.5911,0;-1.1952,12.1178,0;-2.86,10.0615,0;.7737,12.469,0;-3.2002,9.1211,0;1.418,11.7042,0;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;6.3403,12.5821,0;17.2417,18.0185,0;-2.824,12.707,0;-3.5043,10.8263,0;-.2107,12.2934,0;-2.5559,8.3564,0;2.4025,11.8798,0;4.2404,7.0655,0;-1.2673,6.8268,0;5.3559,12.4066,0;16.4769,17.3742,0;-1.9116,7.5916,0;3.3869,12.0554,0;5.0052,7.7098,0;4.3714,12.231,0;15.7121,16.7299,0;5.77,8.3541,0;14.9473,16.0857,0;6.5348,8.9984,0;14.1826,15.4414,0;7.2996,9.6427,0;13.4178,14.7971,0;8.0643,10.287,0;12.653,14.1528,0;8.8291,10.9313,0;11.8882,13.5085,0;9.5939,11.5756,0;11.1235,12.8642,0;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;-4.1306,12.9138,0;-1.6694,13.3528,0;-4.6408,11.5033,0;-1.3653,11.6476,0;-2.3678,10.1493,0;.9438,12.9392,0;-3.6924,9.0334,0;1.2479,11.234,0;-.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;6.2525,13.0744,0;6.4281,12.0899,0;6.8326,12.6699,0;17.5638,17.6361,0;16.9195,18.4009,0;17.6241,18.3407,0;-2.9118,13.1992,0;-2.7362,12.2148,0;-3.1219,11.1484,0;-3.8867,10.5041,0;-.2985,12.7856,0;-.1229,11.8012,0;-2.1735,8.6785,0;-2.9383,8.0342,0;2.3147,12.372,0;2.4903,11.3876,0;4.5626,6.6832,0;3.9183,7.4479,0;-1.6497,6.5047,0;-.8849,7.149,0;5.4437,11.9143,0;5.2681,12.8988,0;16.1548,17.7566,0;16.799,16.9919,0;-1.5292,7.9137,0;-2.294,7.2694,0;3.2992,12.5476,0;3.4747,11.5632,0;5.3274,7.3274,0;4.6831,8.0922,0;4.4592,11.7387,0;4.2836,12.7232,0;15.39,17.1123,0;16.0343,16.3476,0;6.0922,7.9717,0;5.4479,8.7365,0;14.6252,16.468,0;15.2695,15.7033,0;6.8569,8.616,0;6.2126,9.3808,0;13.8604,15.8238,0;14.5047,15.059,0;7.6217,9.2603,0;6.9774,10.0251,0;13.0956,15.1795,0;13.7399,14.4147,0;8.3865,9.9046,0;7.7422,10.6694,0;12.3309,14.5352,0;12.9752,13.7704,0;9.1513,10.5489,0;8.507,11.3137,0;11.5661,13.8909,0;12.2104,13.1261,0;9.916,11.1932,0;9.2718,11.958,0;10.8013,13.2466,0;11.4456,12.4818,0;10.6808,11.8375,0;10.0365,12.6023,0;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;
DuplicatesChEBI186327_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186327_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186327_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186327_s0.sdf