CompChem-Database: details for selected entry

ChEBI186517_s0 (101038)

FormulaC48H85O13P
MW901.17
InChIKeyHUMWMLGOBRZWBW-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP10.3
logP9.559
PSA219.32
MR249.214
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-724.19475
PM7_Total_Energy_ev-11062.66179
PM7_Electronic_Energy_ev-156899.57756
PM7_Dipole_Debye4.28771
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.399
PM7_LUMO_Energy_ev-0.972
PM7_COSMO_Area_square_ang812.03
PM7_COSMO_Volue_cubic_ang1238.11
PM7_Electron_Affinity_ev0.972
PM7_Ionization_Energy_ev9.399
PM7_Energy_Gap_ev8.427
PM7_Global_Hardness_ev4.2135
PM7_Global_Softness_ev0.23733238400379733
PM7_Chemical_Potential_ev-5.1855
PM7_Electronigativity_ev5.1855
PM7_Back_Donation_Energy_ev-1.053375
PM7_Electrophilicity_ev3.190863919544322
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] henicosanoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/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/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,27,29,40,43-48,51-55H,3-5,7,9-11,13,15-17,19-21,23-26,28,30-39H2,1-2H3,(H,56,57)/f/h56H
InChI_3D1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(49)58-38-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)60-42(50)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,27,29,40,43-48,51-55H,3-5,7,9-11,13,15-17,19-21,23-26,28,30-39H2,1-2H3,(H,56,57)/b8-6-,14-12-,22-18-,29-27-/t40-,43-,44-,45+,46+,47-,48-/m1/s1
AuxInfo1/1/N:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,51,57,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)(56,57)/F:18,17,26,22,30,7,32,5,34,20,36,3,38,1,40,19,42,2,44,45,43,4,41,39,21,37,6,35,8,33,23,31,27,28,29,24,25,46,47,48,9,10,11,12,13,14,15,16,49,50,52,53,54,55,56,57,51,58,61,59,60,62/E:(44,45)(46,47)(52,53)(54,55)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;s46s47;d9;d10;;s11;s12;s13;s14;s15;;s9s46;s10s48;s16;s47;d51s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s52;s53;s54;s55;s56;s57;/rC:7.7528,-3.8801,0;6.4642,-2.3505,0;8.7373,-3.7045,0;6.8044,-1.4102,0;8.6168,-5.1136,0;5.5158,.1194,0;8.7924,-6.098,0;5.856,1.0598,0;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;7.2628,-7.3866,0;17.6553,20.6317,0;7.1085,-3.1153,0;9.3816,-4.4693,0;6.1601,-.6454,0;8.0276,-6.7423,0;5.2117,1.8245,0;3.1245,8.3902,0;3.2788,4.1189,0;16.8905,19.9875,0;4.5674,2.5893,0;3.8893,9.0345,0;3.9231,3.3541,0;16.1257,19.3432,0;4.6541,9.6788,0;15.361,18.6989,0;5.4188,10.3231,0;14.5962,18.0546,0;6.1836,10.9674,0;13.8314,17.4103,0;6.9484,11.6116,0;13.0666,16.766,0;7.7132,12.2559,0;12.3018,16.1217,0;8.478,12.9002,0;11.5371,15.4774,0;9.2427,13.5445,0;10.7723,14.8331,0;10.0075,14.1888,0;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;7.5827,-4.3503,0;5.972,-2.4383,0;8.9074,-3.2343,0;7.2966,-1.3224,0;8.1466,-4.9435,0;5.0236,.0316,0;9.2626,-6.2681,0;6.3482,1.1475,0;-.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;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;17.3331,21.0141,0;17.9774,20.2494,0;18.0377,20.9539,0;6.7261,-3.4375,0;7.4909,-2.7932,0;9.7037,-4.8517,0;9.764,-4.1471,0;5.7777,-.9675,0;6.5425,-.3232,0;7.7054,-6.3599,0;8.3497,-7.1247,0;4.8293,1.5024,0;5.5941,2.1467,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;17.2127,19.6051,0;16.5684,20.3698,0;4.185,2.2672,0;4.9498,2.9115,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;16.4479,18.9608,0;15.8036,19.7255,0;4.3319,10.0612,0;4.9762,9.2964,0;15.6831,18.3165,0;15.0388,19.0813,0;5.0967,10.7055,0;5.741,9.9407,0;14.9183,17.6722,0;14.274,18.437,0;5.8615,11.3497,0;6.5058,10.585,0;14.1536,17.0279,0;13.5093,17.7927,0;6.6262,11.994,0;7.2705,11.2293,0;13.3888,16.3836,0;12.7445,17.1484,0;7.391,12.6383,0;8.0353,11.8736,0;12.624,15.7393,0;11.9797,16.5041,0;8.1558,13.2826,0;8.8001,12.5178,0;11.8592,15.095,0;11.2149,15.8598,0;8.9206,13.9269,0;9.5649,13.1621,0;11.0944,14.4507,0;10.4501,15.2155,0;9.6854,14.5712,0;10.3297,13.8064,0;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;
DuplicatesChEBI186517_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186517_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186517_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186517_s0.sdf