CompChem-Database: details for selected entry

ChEBI187491_s0_p7 (101914)

FormulaC50H82O13P
MW922.16
InChIKeyBJDJNURHMQQUAK-UYRVXWRANA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms147
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds147
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.25
logP9.6672
PSA219.32
MR257.406
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-727.17783
PM7_Total_Energy_ev-11268.41394
PM7_Electronic_Energy_ev-169306.9449
PM7_Dipole_Debye20.06623
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.189
PM7_LUMO_Energy_ev2.408
PM7_COSMO_Area_square_ang741.59
PM7_COSMO_Volue_cubic_ang1282.77
PM7_Electron_Affinity_ev-2.408
PM7_Ionization_Energy_ev6.189
PM7_Energy_Gap_ev8.597
PM7_Global_Hardness_ev4.2985
PM7_Global_Softness_ev0.23263929277654996
PM7_Chemical_Potential_ev-1.8905
PM7_Electronigativity_ev1.8905
PM7_Back_Donation_Energy_ev-1.074625
PM7_Electrophilicity_ev0.4157252820751425
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-[(~{Z})-nonadec-9-enoyl]oxy-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)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/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/C50H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/p-1/fC50H82O13P/q-1
InChI_3D1S/C50H83O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:23,24,30,36,11,40,9,44,28,47,7,46,5,42,26,38,3,33,1,14,25,2,4,13,27,32,6,37,8,41,29,45,10,43,12,39,31,34,35,48,49,50,15,16,17,18,19,20,21,22,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;s17;s17;s18;s19;s20s21;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s23;s12;s13;s14;s15;s16s31;s24;s32;s33;s34;s36;s37;s38;s39;s40;s41s43;s42;s44s46;;;s48s49;d15;d16;;s17;s18;s19;s20;s21;;s15s48;s16s50;s22;s49;d53s59s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;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;s54;s55;s56;s57;s58;/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;-10.6489,13.3065,0;-10.3087,14.2469,0;-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;-16.1073,21.1299,0;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;-10.0046,12.5417,0;-10.953,15.0116,0;-6.1388,7.953,0;-1.8675,8.1073,0;-15.463,20.3651,0;-9.3603,11.7769,0;-11.5973,15.7764,0;-6.7831,8.7178,0;-14.8188,19.6003,0;-8.716,11.0122,0;-12.2416,16.5412,0;-7.4274,9.4826,0;-14.1745,18.8355,0;-8.0717,10.2474,0;-12.8859,17.306,0;-13.5302,18.0707,0;-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;-11.1411,13.2187,0;-9.8165,14.3346,0;-.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;-16.4897,20.8077,0;-15.7249,21.452,0;-16.4295,21.5122,0;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;-9.6222,12.8639,0;-10.387,12.2196,0;-11.3354,14.6895,0;-10.5706,15.3338,0;-6.5212,7.6309,0;-5.7564,8.2752,0;-2.1896,8.4897,0;-1.5453,7.725,0;-15.0807,20.6872,0;-15.8454,20.0429,0;-8.9779,12.0991,0;-9.7427,11.4548,0;-11.9797,15.4543,0;-11.2149,16.0986,0;-7.1655,8.3957,0;-6.4007,9.04,0;-14.4364,19.9224,0;-15.2011,19.2782,0;-8.3336,11.3343,0;-9.0984,10.69,0;-12.624,16.219,0;-11.8592,16.8633,0;-7.8098,9.1605,0;-7.045,9.8047,0;-13.7921,19.1577,0;-14.5568,18.5134,0;-7.6893,10.5695,0;-8.4541,9.9252,0;-13.2683,16.9838,0;-12.5035,17.6281,0;-13.1478,18.3929,0;-13.9126,17.7486,0;-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;
DuplicatesChEBI187491_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187491_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187491_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187491_s0_p7.sdf