CompChem-Database: details for selected entry

ChEBI186289_s0 (100833)

FormulaC51H93O13P
MW945.26
InChIKeyGJXAJPZUDPHYFS-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds158
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
XLogP12.03
logP10.9533
PSA219.32
MR264.109
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-765.88085
PM7_Total_Energy_ev-11540.32939
PM7_Electronic_Energy_ev-167035.55378
PM7_Dipole_Debye7.43592
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.552
PM7_LUMO_Energy_ev-0.463
PM7_COSMO_Area_square_ang878.39
PM7_COSMO_Volue_cubic_ang1329.57
PM7_Electron_Affinity_ev0.463
PM7_Ionization_Energy_ev9.552
PM7_Energy_Gap_ev9.089
PM7_Global_Hardness_ev4.5445
PM7_Global_Softness_ev0.22004620970403785
PM7_Chemical_Potential_ev-5.0075
PM7_Electronigativity_ev5.0075
PM7_Back_Donation_Energy_ev-1.136125
PM7_Electrophilicity_ev2.7588355429640226
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,43,46-51,54-58H,3-10,12,14-16,21-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H93O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,43,46-51,54-58H,3-10,12,14-16,21-42H2,1-2H3,(H,59,60)/b13-11-,19-17-,20-18-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:15,16,24,25,32,33,26,39,18,41,3,35,1,28,17,20,2,5,4,6,19,27,21,34,40,29,45,36,48,42,47,46,43,44,37,38,30,31,22,23,49,50,51,7,8,9,10,11,12,13,14,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:15,16,24,25,32,33,26,39,18,41,3,35,1,28,17,20,2,5,4,6,19,27,21,34,40,29,45,36,48,42,47,46,43,44,37,38,30,31,22,23,49,50,51,7,8,9,10,11,12,13,14,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s30;s31;s33;s34;s35s39;s36;s37;s38;s40;s42s44;s43;s45s47;;;s49s50;d7;d8;;s9;s10;s11;s12;s13;;s7s49;s8s51;s14;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s49;s50;s50;s51;s55;s56;s57;s58;s59;s60;/rC:13.5238,16.9994,0;11.9942,15.7108,0;13.3482,17.9839,0;12.1698,14.7264,0;-7.209,15.2238,0;-6.2245,15.3993,0;2.9925,6.9948,0;.2184,7.7516,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.1721,21.2053,0;-12.3633,21.342,0;12.759,16.3551,0;14.113,18.6282,0;11.405,14.0821,0;-7.8533,15.9885,0;-5.5802,14.6346,0;3.7572,7.6391,0;-.4259,8.5163,0;16.4073,20.561,0;-11.719,20.5772,0;14.8777,19.2725,0;10.6402,13.4378,0;-8.4976,16.7533,0;-4.9359,13.8698,0;4.522,8.2834,0;-1.0702,9.2811,0;15.6425,19.9167,0;-11.0747,19.8124,0;9.8755,12.7935,0;-9.1419,17.5181,0;-4.2916,13.105,0;5.2868,8.9277,0;-1.7145,10.0459,0;-10.4305,19.0477,0;9.1107,12.1492,0;-9.7862,18.2829,0;-3.6474,12.3402,0;6.0516,9.572,0;-2.3588,10.8107,0;8.3459,11.5049,0;-3.0031,11.5755,0;6.8163,10.2163,0;7.5811,10.8606,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;3.168,6.0104,0;1.2029,7.9271,0;-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;-.1218,6.8112,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;13.9939,16.8293,0;11.524,15.8809,0;12.878,18.154,0;12.64,14.5563,0;-7.3791,14.7536,0;-6.0544,15.8695,0;-.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;17.4942,20.8229,0;16.8499,21.5877,0;17.5545,21.5275,0;-11.9809,21.6641,0;-12.7457,21.0198,0;-12.6855,21.7244,0;12.4368,16.7375,0;13.0811,15.9727,0;14.4351,18.2458,0;13.7908,19.0106,0;11.0829,14.4645,0;11.7272,13.6997,0;-7.4709,16.3107,0;-8.2357,15.6664,0;-5.9626,14.3124,0;-5.1978,14.9567,0;4.0794,7.2567,0;3.4351,8.0215,0;-.0435,8.8385,0;-.8083,8.1942,0;16.0851,20.9434,0;16.7294,20.1787,0;-12.1014,20.2551,0;-11.3367,20.8994,0;15.1999,18.8901,0;14.5556,19.6548,0;10.3181,13.8202,0;10.9624,13.0554,0;-8.1152,17.0755,0;-8.88,16.4312,0;-5.3183,13.5476,0;-4.5535,14.1919,0;4.8442,7.901,0;4.1999,8.6658,0;-.6878,9.6033,0;-1.4526,8.959,0;15.3204,20.2991,0;15.9647,19.5344,0;-11.4571,19.4903,0;-10.6924,20.1346,0;9.5533,13.1759,0;10.1976,12.4111,0;-8.7595,17.8402,0;-9.5243,17.196,0;-4.674,12.7829,0;-3.9093,13.4272,0;5.6089,8.5453,0;4.9646,9.3101,0;-1.3321,10.368,0;-2.0969,9.7238,0;-10.8128,18.7255,0;-10.0481,19.3698,0;8.7885,12.5316,0;9.4328,11.7668,0;-9.4038,18.605,0;-10.1686,17.9607,0;-4.0297,12.0181,0;-3.265,12.6624,0;6.3737,9.1896,0;5.7294,9.9544,0;-1.9764,11.1328,0;-2.7412,10.4885,0;8.0238,11.8873,0;8.668,11.1225,0;-3.3854,11.2533,0;-2.6207,11.8976,0;7.1385,9.8339,0;6.4942,10.5987,0;7.259,11.243,0;7.9033,10.4782,0;1.6095,6.3083,0;.9652,7.0731,0;.0799,5.0197,0;-.5644,5.7845,0;.8447,5.664,0;.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;
DuplicatesChEBI186289_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186289_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186289_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186289_s0.sdf