CompChem-Database: details for selected entry

ChEBI186477_s0 (101004)

FormulaC51H89O13P
MW941.23
InChIKeyZFPPUDJNHWTSJO-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms65
Number_Rings1
Number_Bonds154
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.13
logP10.5053
PSA219.32
MR263.161
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-718.76869
PM7_Total_Energy_ev-11484.86562
PM7_Electronic_Energy_ev-156295.96797
PM7_Dipole_Debye6.17714
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.728
PM7_LUMO_Energy_ev-0.544
PM7_COSMO_Area_square_ang876.01
PM7_COSMO_Volue_cubic_ang1292.06
PM7_Electron_Affinity_ev0.544
PM7_Ionization_Energy_ev9.728
PM7_Energy_Gap_ev9.184
PM7_Global_Hardness_ev4.592
PM7_Global_Softness_ev0.21777003484320556
PM7_Chemical_Potential_ev-5.136
PM7_Electronigativity_ev5.136
PM7_Back_Donation_Energy_ev-1.148
PM7_Electrophilicity_ev2.8722229965156796
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] docosanoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=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)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/f/h59H
InChI_3D1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(53)63-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)41-61-44(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,43,46-51,54-58H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H,59,60)/b8-6-,14-12-,20-18-,27-25-,33-31-/t43-,46-,47-,48+,49+,50-,51-/m1/s1
AuxInfo1/1/N:20,19,29,25,32,9,34,7,36,23,38,5,40,3,42,21,44,1,46,2,48,47,22,45,4,43,6,41,24,39,8,37,10,35,26,33,30,31,27,28,49,50,51,11,12,13,14,15,16,17,18,52,53,55,56,57,58,59,54,60,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)(59,60)/F:20,19,29,25,32,9,34,7,36,23,38,5,40,3,42,21,44,1,46,2,48,47,22,45,4,43,6,41,24,39,8,37,10,35,26,33,30,31,27,28,49,50,51,11,12,13,14,15,16,17,18,52,53,55,56,57,58,59,60,54,61,64,62,63,65/E:(47,48)(49,50)(55,56)(57,58)/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s27;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;;s49s50;d11;d12;;s13;s14;s15;s16;s17;;s11s49;s12s51;s18;s50;d54s60s63s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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:11.299,11.8797,0;10.3587,12.2199,0;11.6502,9.9108,0;8.8291,10.9313,0;12.5906,9.5706,0;7.8888,11.2715,0;12.9417,7.6017,0;6.3592,9.9829,0;13.8821,7.2615,0;5.4188,10.3231,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;14.2333,5.2926,0;16.1647,-11.1767,0;11.4746,10.8953,0;9.5939,11.5756,0;12.7662,8.5862,0;7.124,10.6272,0;14.0577,6.2771,0;4.6541,9.6788,0;3.1245,8.3902,0;3.2788,4.1189,0;15.5204,-10.4119,0;3.8893,9.0345,0;3.9231,3.3541,0;14.8761,-9.6472,0;4.5674,2.5893,0;14.2318,-8.8824,0;5.2117,1.8245,0;13.5875,-8.1176,0;5.856,1.0598,0;12.9432,-7.3528,0;6.5003,.295,0;12.2989,-6.588,0;7.1446,-.4698,0;11.6546,-5.8233,0;7.7889,-1.2346,0;11.0103,-5.0585,0;8.4331,-1.9994,0;10.366,-4.2937,0;9.0774,-2.7641,0;9.7217,-3.5289,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.6814,12.2019,0;10.2709,12.7121,0;11.2678,9.5886,0;8.9169,10.4391,0;12.973,9.8928,0;7.801,11.7637,0;12.5594,7.2795,0;6.447,9.4907,0;14.2645,7.5837,0;5.331,10.8153,0;-.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;13.741,5.2048,0;14.7255,5.3804,0;14.3211,4.8004,0;16.547,-10.8546,0;15.7823,-11.4989,0;16.4868,-11.5591,0;10.9824,10.8075,0;11.9669,10.9831,0;9.916,11.1932,0;9.2718,11.958,0;12.2739,8.4984,0;13.2584,8.674,0;7.4461,10.2448,0;6.8018,11.0096,0;13.5655,6.1893,0;14.5499,6.3649,0;4.9762,9.2964,0;4.3319,10.0612,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;15.138,-10.7341,0;15.9028,-10.0898,0;4.2114,8.6521,0;3.5671,9.4169,0;4.3055,3.6762,0;3.5407,3.0319,0;14.4937,-9.9693,0;15.2585,-9.325,0;4.9498,2.9115,0;4.185,2.2672,0;13.8494,-9.2045,0;14.6142,-8.5602,0;5.5941,2.1467,0;4.8293,1.5024,0;13.2051,-8.4397,0;13.9699,-7.7954,0;6.2384,1.3819,0;5.4736,.7376,0;12.5608,-7.675,0;13.3256,-7.0307,0;6.8827,.6171,0;6.1179,-.0272,0;11.9165,-6.9102,0;12.6813,-6.2659,0;7.5269,-.1477,0;6.7622,-.792,0;11.2722,-6.1454,0;12.037,-5.5011,0;8.1712,-.9124,0;7.4065,-1.5567,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.9836,-4.6158,0;10.7484,-3.9716,0;9.4598,-2.442,0;8.695,-3.0863,0;9.3393,-3.8511,0;10.1041,-3.2068,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.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;
DuplicatesChEBI186477_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186477_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186477_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186477_s0.sdf