CompChem-Database: details for selected entry

ChEBI186031_s0 (100603)

FormulaC50H85O13P
MW925.19
InChIKeyJAZKBHTXTGGCHH-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds149
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP9.98
logP9.8912
PSA219.32
MR257.88
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-691.10278
PM7_Total_Energy_ev-11307.15734
PM7_Electronic_Energy_ev-162688.37563
PM7_Dipole_Debye3.47825
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.479
PM7_LUMO_Energy_ev-0.376
PM7_COSMO_Area_square_ang824.38
PM7_COSMO_Volue_cubic_ang1263.84
PM7_Electron_Affinity_ev0.376
PM7_Ionization_Energy_ev9.479
PM7_Energy_Gap_ev9.103
PM7_Global_Hardness_ev4.5515
PM7_Global_Softness_ev0.21970778864110732
PM7_Chemical_Potential_ev-4.9275
PM7_Electronigativity_ev4.9275
PM7_Back_Donation_Energy_ev-1.137875
PM7_Electrophilicity_ev2.6672807041634625
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] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=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/C50H85O13P/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/h5,7,11,13,17,19,22-23,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C50H85O13P/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/h5,7,11,13,17,19,22-23,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:21,22,28,32,11,34,9,36,26,38,7,40,5,42,24,44,3,46,1,47,23,2,4,45,25,43,6,41,8,39,27,37,10,35,12,33,29,30,31,48,49,50,13,14,15,16,17,18,19,20,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:21,22,28,32,11,34,9,36,26,38,7,40,5,42,24,44,3,46,1,47,23,2,4,45,25,43,6,41,8,39,27,37,10,35,12,33,29,30,31,48,49,50,13,14,15,16,17,18,19,20,51,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45s46;;;s48s49;d13;d14;;s15;s16;s17;s18;s19;;s13s48;s14s50;s20;s49;d53s59s62s63;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;s54;s55;s56;s57;s58;s59;/rC:7.0499,-2.8378,0;5.6408,-2.7173,0;7.9903,-3.178,0;5.981,-1.7769,0;8.3414,-5.1469,0;4.6924,-.2474,0;9.2818,-5.4871,0;5.0326,.693,0;9.633,-7.456,0;3.744,2.2225,0;10.5733,-7.7962,0;4.0842,3.1629,0;2.9924,6.9948,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;10.9245,-9.7651,0;16.7585,18.5921,0;6.2851,-3.4821,0;8.1658,-4.1624,0;5.3367,-1.0122,0;9.4574,-6.4715,0;4.3883,1.4578,0;10.7489,-8.7806,0;3.4399,3.9277,0;3.7572,7.6391,0;2.7956,4.6924,0;15.9937,17.9478,0;4.522,8.2834,0;15.2289,17.3035,0;5.2868,8.9277,0;14.4641,16.6592,0;6.0516,9.572,0;13.6993,16.0149,0;6.8163,10.2163,0;12.9346,15.3707,0;7.5811,10.8606,0;12.1698,14.7264,0;8.3459,11.5049,0;11.405,14.0821,0;9.1107,12.1492,0;10.6402,13.4378,0;9.8755,12.7935,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;6.9621,-2.3456,0;5.1486,-2.8051,0;8.3727,-2.8558,0;6.4732,-1.6892,0;7.959,-5.469,0;4.2002,-.3352,0;9.6642,-5.1649,0;5.5248,.7808,0;9.2506,-7.7781,0;3.2518,2.1347,0;10.9557,-7.474,0;4.5764,3.2507,0;-.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;10.4323,-9.8529,0;11.4167,-9.6773,0;11.0123,-10.2573,0;17.0806,18.2097,0;16.4363,18.9745,0;17.1408,18.9143,0;5.9027,-3.8042,0;6.6073,-3.8645,0;7.6736,-4.2502,0;8.6581,-4.0746,0;4.9543,-1.3343,0;5.7191,-.69,0;8.9652,-6.5593,0;9.9496,-6.3837,0;4.0059,1.1356,0;4.7707,1.7799,0;10.2567,-8.8684,0;11.2412,-8.6928,0;3.0575,3.6055,0;3.8223,4.2498,0;4.0794,7.2567,0;3.4351,8.0215,0;3.178,5.0146,0;2.4132,4.3703,0;15.6715,18.3302,0;16.3158,17.5654,0;4.8442,7.901,0;4.1999,8.6658,0;14.9068,17.6859,0;15.551,16.9211,0;5.6089,8.5453,0;4.9646,9.3101,0;14.142,17.0416,0;14.7863,16.2769,0;6.3737,9.1896,0;5.7294,9.9544,0;13.3772,16.3973,0;14.0215,15.6326,0;7.1385,9.8339,0;6.4942,10.5987,0;12.6124,15.753,0;13.2567,14.9883,0;7.9033,10.4782,0;7.259,11.243,0;11.8476,15.1088,0;12.4919,14.344,0;8.668,11.1225,0;8.0238,11.8873,0;11.0829,14.4645,0;11.7272,13.6997,0;9.4328,11.7668,0;8.7885,12.5316,0;10.3181,13.8202,0;10.9624,13.0554,0;10.1976,12.4111,0;9.5533,13.1759,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186031_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186031_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186031_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186031_s0.sdf