CompChem-Database: details for selected entry

ChEBI189902_s0 (104016)

FormulaC53H91O13P
MW967.27
InChIKeyCXYLLPJIUVNSCO-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms67
Number_Rings1
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.46
logP11.0615
PSA219.32
MR272.301
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-703.46947
PM7_Total_Energy_ev-11756.95145
PM7_Electronic_Energy_ev-168850.18395
PM7_Dipole_Debye3.79807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.994
PM7_LUMO_Energy_ev-0.489
PM7_COSMO_Area_square_ang876.24
PM7_COSMO_Volue_cubic_ang1324.8
PM7_Electron_Affinity_ev0.489
PM7_Ionization_Energy_ev8.994
PM7_Energy_Gap_ev8.505
PM7_Global_Hardness_ev4.2525
PM7_Global_Softness_ev0.23515579071134626
PM7_Chemical_Potential_ev-4.7415
PM7_Electronigativity_ev4.7415
PM7_Back_Donation_Energy_ev-1.063125
PM7_Electrophilicity_ev2.643365343915344
OPENEYE_Name[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] docosanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=C/CC
InChI1/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48-53,56-60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,61,62)/f/h61H
InChI_3D1S/C53H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45,48-53,56-60H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,61,62)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t45-,48-,49-,50+,51+,52-,53-/m1/s1
AuxInfo1/1/N:21,22,28,32,11,34,9,36,26,38,7,40,5,42,24,44,3,46,1,48,23,50,2,49,4,47,25,45,6,43,8,41,27,39,10,37,12,35,29,33,30,31,51,52,53,13,14,15,16,17,18,19,20,54,55,57,58,59,60,61,56,62,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)(61,62)/F:21,22,28,32,11,34,9,36,26,38,7,40,5,42,24,44,3,46,1,48,23,50,2,49,4,47,25,45,6,43,8,41,27,39,10,37,12,35,29,33,30,31,51,52,53,13,14,15,16,17,18,19,20,54,55,57,58,59,60,61,62,56,63,66,64,65,67/E:(49,50)(51,52)(57,58)(59,60)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s15;s15;s16;s17;s18s19;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s21;s12;s13s29;s14;s22;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s49;;;s51s52;d13;d14;;s15;s16;s17;s18;s19;;s13s51;s14s53;s20;s52;d56s62s65s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;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;s51;s52;s52;s53;s57;s58;s59;s60;s61;s62;/rC:12.0638,12.524,0;10.5343,11.2354,0;13.0042,12.1838,0;9.5939,11.5756,0;14.5337,13.4724,0;8.0643,10.287,0;14.3582,14.4569,0;7.124,10.6272,0;15.8877,15.7455,0;5.5944,9.3386,0;15.7121,16.73,0;4.6541,9.6788,0;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;17.2417,18.0185,0;16.1647,-11.1767,0;11.299,11.8797,0;13.769,12.8281,0;8.8291,10.9313,0;15.1229,15.1012,0;6.3592,9.9829,0;16.4769,17.3742,0;3.8893,9.0345,0;3.1245,8.3902,0;3.2788,4.1189,0;15.5204,-10.4119,0;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;11.976,13.0163,0;10.6221,10.7432,0;13.092,11.6916,0;9.5061,12.0678,0;15.0039,13.3024,0;8.1521,9.7948,0;13.888,14.627,0;7.0362,11.1194,0;16.3579,15.5754,0;5.6822,8.8464,0;15.2419,16.9,0;4.5663,10.171,0;-.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;17.5638,17.6361,0;16.9195,18.4009,0;17.6241,18.3407,0;16.547,-10.8546,0;15.7823,-11.4989,0;16.4868,-11.5591,0;11.6212,11.4973,0;10.9769,12.2621,0;14.0911,12.4458,0;13.4468,13.2105,0;9.1513,10.5489,0;8.507,11.3137,0;15.4451,14.7188,0;14.8008,15.4836,0;6.6813,9.6005,0;6.0371,10.3653,0;16.799,16.9919,0;16.1548,17.7566,0;4.2114,8.6521,0;3.5671,9.4169,0;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;4.3055,3.6762,0;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;
DuplicatesChEBI189902_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189902_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189902_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189902_s0.sdf