CompChem-Database: details for selected entry

ChEBI187622_s0 (102035)

FormulaC49H79O13P
MW907.13
InChIKeyIOCKXQVUUKOYTO-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.77
logP9.0531
PSA219.32
MR252.125
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-641.62744
PM7_Total_Energy_ev-11101.69897
PM7_Electronic_Energy_ev-165143.49209
PM7_Dipole_Debye8.55736
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.025
PM7_LUMO_Energy_ev-0.476
PM7_COSMO_Area_square_ang733.87
PM7_COSMO_Volue_cubic_ang1227.74
PM7_Electron_Affinity_ev0.476
PM7_Ionization_Energy_ev9.025
PM7_Energy_Gap_ev8.549
PM7_Global_Hardness_ev4.2745
PM7_Global_Softness_ev0.23394549070066675
PM7_Chemical_Potential_ev-4.7505
PM7_Electronigativity_ev4.7505
PM7_Back_Donation_Energy_ev-1.068625
PM7_Electrophilicity_ev2.6397532167504973
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCC/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/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,41,44-49,52-56H,3-5,7,9-10,15-16,21-22,27-29,31,33-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,30,32,41,44-49,52-56H,3-5,7,9-10,15-16,21-22,27-29,31,33-40H2,1-2H3,(H,57,58)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:26,25,39,33,44,13,41,9,35,29,15,5,11,3,31,27,7,1,8,2,32,28,12,4,16,6,36,30,42,10,45,14,46,34,43,40,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:26,25,39,33,44,13,41,9,35,29,15,5,11,3,31,27,7,1,8,2,32,28,12,4,16,6,36,30,42,10,45,14,46,34,43,40,37,38,47,48,49,17,18,19,20,21,22,23,24,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s25;s14;s15;s16;s17;s18;s26;s34s38;s35;s36;s37;s39s41;s42;s43s45;;;s47s48;d17;d18;;s19;s20;s21;s22;s23;;s17s47;s18s49;s24;s48;d52s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;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;s53;s54;s55;s56;s57;s58;/rC:6.2851,-3.4821,0;6.6253,-2.5417,0;7.5737,-5.0116,0;5.3367,-1.0122,0;8.5582,-4.8361,0;5.6769,-.0718,0;10.6402,13.4378,0;9.6999,13.7779,0;9.8468,-6.3656,0;4.3883,1.4578,0;12.1698,14.7264,0;8.1703,12.4894,0;10.8312,-6.19,0;4.7285,2.3981,0;13.1102,14.3862,0;7.23,12.8295,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.1198,-7.7196,0;16.934,17.6077,0;6.9294,-4.2469,0;5.981,-1.7769,0;9.2025,-5.6008,0;5.0326,.693,0;11.405,14.0821,0;8.9351,13.1336,0;11.4755,-6.9548,0;4.0842,3.1629,0;13.8749,15.0305,0;6.4652,12.1852,0;2.6413,8.9638,0;2.7956,4.6924,0;16.1693,16.9634,0;3.4399,3.9277,0;14.6397,15.6748,0;5.7004,11.5409,0;3.4061,9.6081,0;15.4045,16.3191,0;4.9356,10.8966,0;4.1708,10.2524,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;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;5.7929,-3.5699,0;7.1175,-2.4539,0;7.4036,-5.4818,0;4.8445,-1.1,0;8.7283,-4.3659,0;6.1691,.016,0;10.728,12.9455,0;9.6121,14.2702,0;9.6767,-6.8358,0;3.8961,1.37,0;12.082,15.2186,0;8.2581,11.9971,0;11.0013,-5.7198,0;5.2207,2.4859,0;13.1979,13.894,0;7.1422,13.3218,0;-.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;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;16.6119,17.99,0;17.2562,17.2253,0;17.3164,17.9298,0;6.547,-4.569,0;7.3118,-3.9247,0;5.5986,-2.0991,0;6.3634,-1.4548,0;8.8201,-5.923,0;9.5849,-5.2787,0;4.6502,.3708,0;5.415,1.0151,0;11.0829,14.4645,0;11.7272,13.6997,0;9.2572,12.7513,0;8.6129,13.516,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7018,2.8407,0;4.4666,3.485,0;13.5528,15.4129,0;14.1971,14.6481,0;6.7873,11.8028,0;6.143,12.5676,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;16.4914,16.581,0;15.8471,17.3457,0;3.0575,3.6055,0;3.8223,4.2498,0;14.3176,16.0572,0;14.9619,15.2924,0;6.0225,11.1585,0;5.3782,11.9233,0;3.0839,9.9904,0;3.7282,9.2257,0;15.7266,15.9367,0;15.0823,16.7015,0;5.2578,10.5143,0;4.6135,11.279,0;3.8487,10.6347,0;4.493,9.87,0;.9652,7.0731,0;1.6095,6.3083,0;.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;
DuplicatesChEBI187622_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187622_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187622_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187622_s0.sdf