CompChem-Database: details for selected entry

ChEBI186127_s0 (100685)

FormulaC50H91O13P
MW931.23
InChIKeyCUFSGLHINFHUNE-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.94
logP10.5632
PSA219.32
MR259.302
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-775.94905
PM7_Total_Energy_ev-11390.45249
PM7_Electronic_Energy_ev-177739.41166
PM7_Dipole_Debye6.92277
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.783
PM7_LUMO_Energy_ev-0.337
PM7_COSMO_Area_square_ang724.36
PM7_COSMO_Volue_cubic_ang1312.11
PM7_Electron_Affinity_ev0.337
PM7_Ionization_Energy_ev9.783
PM7_Energy_Gap_ev9.446
PM7_Global_Hardness_ev4.723
PM7_Global_Softness_ev0.21172983273343213
PM7_Chemical_Potential_ev-5.06
PM7_Electronigativity_ev5.06
PM7_Back_Donation_Energy_ev-1.18075
PM7_Electrophilicity_ev2.7105229726868516
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] henicosanoate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C50H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,42,45-50,53-57H,3-11,13,15-17,19,21-23,25,27-41H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C50H91O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,42,45-50,53-57H,3-11,13,15-17,19,21-23,25,27-41H2,1-2H3,(H,58,59)/b14-12-,20-18-,26-24-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,47,18,45,4,43,6,41,20,39,26,37,31,35,32,33,27,28,21,22,48,49,50,7,8,9,10,11,12,13,14,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:16,15,24,23,30,29,34,25,36,19,38,5,40,3,42,17,44,1,46,2,47,18,45,4,43,6,41,20,39,26,37,31,35,32,33,27,28,21,22,48,49,50,7,8,9,10,11,12,13,14,51,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22;s23s25;s24;s26;s27s31;s28;s30;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;;s48s49;d7;d8;;s9;s10;s11;s12;s13;;s7s48;s8s50;s14;s49;d53s59s62s63;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;s48;s49;s49;s50;s54;s55;s56;s57;s58;s59;/rC:11.1235,12.8642,0;10.1831,13.2044,0;12.653,14.1528,0;8.6535,11.9158,0;13.5934,13.8126,0;7.7132,12.2559,0;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;17.4173,17.0341,0;15.5204,-10.4119,0;11.8882,13.5085,0;9.4183,12.5601,0;14.3582,14.4569,0;6.9484,11.6116,0;3.1245,8.3902,0;3.2788,4.1189,0;16.6525,16.3898,0;14.8761,-9.6472,0;15.1229,15.1012,0;6.1836,10.9674,0;3.8893,9.0345,0;3.9231,3.3541,0;15.8877,15.7455,0;14.2318,-8.8824,0;5.4188,10.3231,0;4.6541,9.6788,0;4.5674,2.5893,0;13.5875,-8.1176,0;5.2117,1.8245,0;12.9432,-7.3528,0;5.856,1.0598,0;12.2989,-6.588,0;6.5003,.295,0;11.6546,-5.8233,0;7.1446,-.4698,0;11.0103,-5.0585,0;7.7889,-1.2346,0;10.366,-4.2937,0;8.4331,-1.9994,0;9.7217,-3.5289,0;9.0774,-2.7641,0;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;11.2112,12.372,0;10.0953,13.6966,0;12.5652,14.645,0;8.7413,11.4235,0;13.6812,13.3204,0;7.6254,12.7482,0;-.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;17.0951,17.4165,0;17.7394,16.6517,0;17.7997,17.3562,0;15.138,-10.7341,0;15.9028,-10.0898,0;15.8425,-10.7943,0;11.5661,13.8909,0;12.2104,13.1261,0;9.7405,12.1777,0;9.0962,12.9425,0;14.036,14.8393,0;14.6803,14.0745,0;7.2705,11.2293,0;6.6262,11.994,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;16.9746,16.0074,0;16.3303,16.7722,0;15.2585,-9.325,0;14.4937,-9.9693,0;14.8008,15.4836,0;15.4451,14.7188,0;6.5058,10.585,0;5.8615,11.3497,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;16.2099,15.3631,0;15.5656,16.1279,0;14.6142,-8.5602,0;13.8494,-9.2045,0;5.741,9.9407,0;5.0967,10.7055,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;13.9699,-7.7954,0;13.2051,-8.4397,0;5.5941,2.1467,0;4.8293,1.5024,0;13.3256,-7.0307,0;12.5608,-7.675,0;6.2384,1.3819,0;5.4736,.7376,0;12.6813,-6.2659,0;11.9165,-6.9102,0;6.8827,.6171,0;6.1179,-.0272,0;12.037,-5.5011,0;11.2722,-6.1454,0;7.5269,-.1477,0;6.7622,-.792,0;10.6279,-5.3806,0;11.3927,-4.7363,0;8.1712,-.9124,0;7.4065,-1.5567,0;9.9836,-4.6158,0;10.7484,-3.9716,0;8.8155,-1.6772,0;8.0508,-2.3215,0;9.3393,-3.8511,0;10.1041,-3.2068,0;9.4598,-2.442,0;8.695,-3.0863,0;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;
DuplicatesChEBI186127_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186127_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186127_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186127_s0.sdf