CompChem-Database: details for selected entry

ChEBI185978_s0 (100554)

FormulaC45H71O13P
MW851.02
InChIKeyYLGUQWDRRWJHLL-ALWMSJCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds130
Rotat_Bonds40
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP5.79
logP7.4927
PSA219.32
MR232.897
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-623.06439
PM7_Total_Energy_ev-10502.03446
PM7_Electronic_Energy_ev-148251.56195
PM7_Dipole_Debye3.38769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.572
PM7_LUMO_Energy_ev-0.684
PM7_COSMO_Area_square_ang688.06
PM7_COSMO_Volue_cubic_ang1168.96
PM7_Electron_Affinity_ev0.684
PM7_Ionization_Energy_ev9.572
PM7_Energy_Gap_ev8.888
PM7_Global_Hardness_ev4.444
PM7_Global_Softness_ev0.22502250225022502
PM7_Chemical_Potential_ev-5.128
PM7_Electronigativity_ev5.128
PM7_Back_Donation_Energy_ev-1.111
PM7_Electrophilicity_ev2.9586390639063906
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] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=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/C45H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40-45,48-52H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H,53,54)/f/h53H
InChI_3D1S/C45H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37,40-45,48-52H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:25,26,33,34,13,14,9,10,29,30,5,6,1,2,27,28,3,4,7,8,31,32,11,12,15,16,35,36,39,40,41,42,37,38,43,44,45,17,18,19,20,21,22,23,24,46,47,49,50,51,52,53,48,54,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:25,26,33,34,13,14,9,10,29,30,5,6,1,2,27,28,3,4,7,8,31,32,11,12,15,16,35,36,39,40,41,42,37,38,43,44,45,17,18,19,20,21,22,23,24,46,47,49,50,51,52,53,54,48,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;s19;s19;s20;s21;s22s23;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s25;s14s26;s15;s16;s17;s18;s35;s36;s37s39;s38s40;;;s43s44;d17;d18;;s19;s20;s21;s22;s23;;s17s43;s18s45;s24;s44;d48s54s57s58;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;s49;s50;s51;s52;s53;s54;/rC:11.1235,12.8642,0;7.7528,-3.8801,0;9.5939,11.5756,0;6.4642,-2.3505,0;12.0638,12.524,0;8.7373,-3.7045,0;8.6535,11.9158,0;6.8044,-1.4102,0;12.415,10.5551,0;8.6168,-5.1136,0;7.124,10.6272,0;5.5158,.1194,0;13.3554,10.2149,0;8.7924,-6.098,0;6.1836,10.9674,0;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;13.7065,8.246,0;7.2628,-7.3866,0;10.3587,12.2199,0;7.1085,-3.1153,0;12.2394,11.5396,0;9.3816,-4.4693,0;7.8888,11.2715,0;6.1601,-.6454,0;13.5309,9.2305,0;8.0276,-6.7423,0;5.4188,10.3231,0;5.2117,1.8245,0;3.1245,8.3902,0;3.2788,4.1189,0;4.6541,9.6788,0;4.5674,2.5893,0;3.8893,9.0345,0;3.9231,3.3541,0;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;11.0357,13.3564,0;7.5827,-4.3503,0;9.6817,11.0834,0;5.972,-2.4383,0;12.4462,12.8462,0;8.9074,-3.2343,0;8.5657,12.408,0;7.2966,-1.3224,0;12.0326,10.2329,0;8.1466,-4.9435,0;7.2118,10.135,0;5.0236,.0316,0;13.7377,10.5371,0;9.2626,-6.2681,0;6.0958,11.4596,0;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;13.2143,8.1582,0;14.1988,8.3338,0;13.7943,7.7538,0;6.9407,-7.0042,0;7.585,-7.769,0;6.8804,-7.7088,0;10.6808,11.8375,0;10.0365,12.6023,0;6.7261,-3.4375,0;7.4909,-2.7932,0;11.7472,11.4518,0;12.7316,11.6273,0;9.7037,-4.8517,0;9.764,-4.1471,0;8.2109,10.8891,0;7.5666,11.6539,0;5.7777,-.9675,0;6.5425,-.3232,0;13.0387,9.1427,0;14.0232,9.3182,0;7.7054,-6.3599,0;8.3497,-7.1247,0;5.741,9.9407,0;5.0967,10.7055,0;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;4.9762,9.2964,0;4.3319,10.0612,0;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;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;
DuplicatesChEBI185978_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185978_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185978_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185978_s0.sdf