CompChem-Database: details for selected entry

ChEBI186504_s0 (101026)

FormulaC50H93O13P
MW933.25
InChIKeyRENTVGPAFHFFOA-VOTGCYKTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms64
Number_Rings1
Number_Bonds157
Rotat_Bonds51
Unbranched_Chain20
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.59
logP10.7872
PSA219.32
MR259.776
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-781.25899
PM7_Total_Energy_ev-11418.10732
PM7_Electronic_Energy_ev-153391.74489
PM7_Dipole_Debye7.22116
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.664
PM7_LUMO_Energy_ev-0.479
PM7_COSMO_Area_square_ang917.02
PM7_COSMO_Volue_cubic_ang1304.06
PM7_Electron_Affinity_ev0.479
PM7_Ionization_Energy_ev9.664
PM7_Energy_Gap_ev9.185
PM7_Global_Hardness_ev4.5925
PM7_Global_Softness_ev0.21774632553075668
PM7_Chemical_Potential_ev-5.0715
PM7_Electronigativity_ev5.0715
PM7_Back_Donation_Energy_ev-1.148125
PM7_Electrophilicity_ev2.8002299673380513
OPENEYE_Name[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] henicosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
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)CCCCCCCCC/C=C/C/C=CCCCCC
InChI1/C50H93O13P/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/h12,14,18,20,42,45-50,53-57H,3-11,13,15-17,19,21-41H2,1-2H3,(H,58,59)/f/h58H
InChI_3D1S/C50H93O13P/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/h12,14,18,20,42,45-50,53-57H,3-11,13,15-17,19,21-41H2,1-2H3,(H,58,59)/b14-12-,20-18-/t42-,45-,46-,47+,48+,49-,50-/m1/s1
AuxInfo1/1/N:14,13,21,20,27,26,31,22,35,16,38,3,40,1,42,15,44,2,46,4,47,17,45,23,43,28,41,32,39,36,37,33,34,29,30,24,25,18,19,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:14,13,21,20,27,26,31,22,35,16,38,3,40,1,42,15,44,2,46,4,47,17,45,23,43,28,41,32,39,36,37,33,34,29,30,24,25,18,19,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,59,53,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s27;s28;s29;s30;s31;s32s33;s34;s35;s37;s38;s39;s40;s41;s42;s43;s44;s45s46;;;s48s49;d5;d6;;s7;s8;s9;s10;s11;;s5s48;s6s50;s12;s49;d53s59s62s63;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;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:12.4774,15.1372,0;10.9479,13.8486,0;13.4178,14.7971,0;10.0075,14.1888,0;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;15.5204,-10.4119,0;11.7126,14.4929,0;14.1826,15.4414,0;9.2427,13.5445,0;3.1245,8.3902,0;3.2788,4.1189,0;16.4769,17.3742,0;14.8761,-9.6472,0;14.9473,16.0857,0;8.4779,12.9002,0;3.8893,9.0345,0;3.9231,3.3541,0;15.7121,16.7299,0;14.2318,-8.8824,0;7.7132,12.2559,0;4.6541,9.6788,0;4.5674,2.5893,0;13.5875,-8.1176,0;6.9484,11.6116,0;5.4188,10.3231,0;5.2117,1.8245,0;12.9432,-7.3528,0;6.1836,10.9674,0;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;12.3896,15.6295,0;11.0357,13.3564,0;13.5056,14.3048,0;9.9197,14.6811,0;-.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;16.9195,18.4009,0;17.5638,17.6361,0;17.6241,18.3407,0;15.138,-10.7341,0;15.9028,-10.0898,0;15.8425,-10.7943,0;12.0348,14.1106,0;11.3905,14.8753,0;13.8604,15.8237,0;14.5047,15.059,0;9.5649,13.1621,0;8.9206,13.9269,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;16.799,16.9918,0;16.1548,17.7566,0;15.2585,-9.325,0;14.4937,-9.9693,0;14.6252,16.468,0;15.2695,15.7033,0;8.8001,12.5178,0;8.1558,13.2826,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;16.0343,16.3476,0;15.39,17.1123,0;14.6142,-8.5602,0;13.8494,-9.2045,0;8.0353,11.8736,0;7.391,12.6383,0;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;7.2705,11.2293,0;6.6262,11.994,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;13.3256,-7.0307,0;12.5608,-7.675,0;6.5058,10.585,0;5.8615,11.3497,0;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;
DuplicatesChEBI186504_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186504_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186504_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186504_s0.sdf