CompChem-Database: details for selected entry

ChEBI186129_s0_p7 (100688)

FormulaC53H90O13P
MW966.26
InChIKeyONUDWNIYAMGSFU-YTDHRZDKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms158
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.8
logP11.0615
PSA219.32
MR272.301
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-765.03857
PM7_Total_Energy_ev-11746.14243
PM7_Electronic_Energy_ev-170907.07769
PM7_Dipole_Debye21.69691
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.291
PM7_LUMO_Energy_ev2.384
PM7_COSMO_Area_square_ang883.62
PM7_COSMO_Volue_cubic_ang1324.05
PM7_Electron_Affinity_ev-2.384
PM7_Ionization_Energy_ev6.291
PM7_Energy_Gap_ev8.675
PM7_Global_Hardness_ev4.3375
PM7_Global_Softness_ev0.23054755043227665
PM7_Chemical_Potential_ev-1.9535
PM7_Electronigativity_ev1.9535
PM7_Back_Donation_Energy_ev-1.084375
PM7_Electrophilicity_ev0.4399034293948127
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=C/C/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/p-1/fC53H90O13P/q-1
InChI_3D1S/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,45,48-53,56-60H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H,61,62)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:22,21,32,28,34,11,36,9,38,26,40,7,42,5,44,24,46,3,48,1,50,23,49,2,47,4,45,25,43,6,41,8,39,27,37,10,35,12,33,29,30,31,51,52,53,13,14,15,16,17,18,19,20,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s21;s12;s13;s14s29;s22;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s49;;;s51s52;d13;d14;;s15;s16;s17;s18;s19;;s13s51;s14s53;s20;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s49;s50;s50;s51;s51;s52;s52;s53;s57;s58;s59;s60;s61;/rC:7.0718,12.2412,0;5.5423,10.9526,0;6.8962,13.2256,0;4.6019,11.2928,0;5.0155,13.906,0;3.0723,10.0042,0;4.8399,14.8905,0;2.132,10.3443,0;2.9592,15.5708,0;.6024,9.0558,0;2.7836,16.5553,0;-.3379,9.3959,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.9029,17.2356,0;-19.0247,23.2486,0;6.307,11.5969,0;5.9559,13.5658,0;3.8371,10.6485,0;3.8996,15.2306,0;1.3672,9.7001,0;1.8432,16.8954,0;-1.1027,8.7516,0;-6.1388,7.953,0;-1.8675,8.1073,0;-18.3804,22.4838,0;-6.7831,8.7178,0;-17.7361,21.7191,0;-7.4274,9.4826,0;-17.0918,20.9543,0;-8.0717,10.2474,0;-16.4475,20.1895,0;-8.716,11.0122,0;-15.8032,19.4247,0;-9.3603,11.7769,0;-15.1589,18.6599,0;-10.0046,12.5417,0;-14.5146,17.8952,0;-10.6489,13.3065,0;-13.8703,17.1304,0;-11.2932,14.0713,0;-13.226,16.3656,0;-11.9374,14.8361,0;-12.5817,15.6008,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-5.8347,6.2479,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;7.542,12.0711,0;5.6301,10.4604,0;7.2786,13.5478,0;4.5141,11.785,0;4.6331,13.5838,0;3.1601,9.5119,0;5.2223,15.2126,0;2.0442,10.8366,0;2.5768,15.2486,0;.6902,8.5635,0;3.166,16.8774,0;-.4257,9.8882,0;-.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;.7328,16.7654,0;1.073,17.7058,0;.4327,17.4057,0;-19.4071,22.9265,0;-18.6423,23.5708,0;-19.3468,23.631,0;6.6292,11.2145,0;5.9849,11.9793,0;5.7858,13.0956,0;6.126,14.036,0;4.1593,10.2661,0;3.515,11.0309,0;3.7295,14.7604,0;4.0696,15.7008,0;1.6894,9.3177,0;1.0451,10.0824,0;1.6732,16.4252,0;2.0133,17.3656,0;-.7806,8.3692,0;-1.4249,9.134,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;-17.998,22.806,0;-18.7628,22.1617,0;-7.1655,8.3957,0;-6.4007,9.04,0;-17.3537,22.0412,0;-18.1185,21.3969,0;-7.8098,9.1605,0;-7.045,9.8047,0;-16.7094,21.2764,0;-17.4742,20.6321,0;-8.4541,9.9252,0;-7.6893,10.5695,0;-16.0651,20.5116,0;-16.8299,19.8674,0;-9.0984,10.69,0;-8.3336,11.3343,0;-15.4208,19.7469,0;-16.1856,19.1026,0;-9.7427,11.4548,0;-8.9779,12.0991,0;-14.7765,18.9821,0;-15.5413,18.3378,0;-10.387,12.2196,0;-9.6222,12.8639,0;-14.1322,18.2173,0;-14.897,17.573,0;-11.0313,12.9843,0;-10.2665,13.6286,0;-13.4879,17.4525,0;-14.2527,16.8082,0;-11.6755,13.7491,0;-10.9108,14.3934,0;-12.8436,16.6878,0;-13.6084,16.0435,0;-12.3198,14.5139,0;-11.5551,15.1582,0;-12.1994,15.923,0;-12.9641,15.2787,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
DuplicatesChEBI186129_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186129_s0_p7.sdf