CompChem-Database: details for selected entry

ChEBI186461_s0 (100989)

FormulaC49H93O13P
MW921.24
InChIKeyUJFPIPUNHRQDBL-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds156
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.75
logP10.6211
PSA219.32
MR255.443
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-809.18439
PM7_Total_Energy_ev-11295.89535
PM7_Electronic_Energy_ev-169429.54663
PM7_Dipole_Debye7.47783
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.647
PM7_LUMO_Energy_ev-0.486
PM7_COSMO_Area_square_ang814.1
PM7_COSMO_Volue_cubic_ang1268.19
PM7_Electron_Affinity_ev0.486
PM7_Ionization_Energy_ev9.647
PM7_Energy_Gap_ev9.161
PM7_Global_Hardness_ev4.5805
PM7_Global_Softness_ev0.21831677764436197
PM7_Chemical_Potential_ev-5.0665
PM7_Electronigativity_ev5.0665
PM7_Back_Donation_Energy_ev-1.145125
PM7_Electrophilicity_ev2.8020327748062437
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-octadecanoyloxy-propyl] (~{Z})-docos-11-enoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=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=CCCCCCCCCCC
InChI1/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h20-21,41,44-49,52-56H,3-19,22-40H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C49H93O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h20-21,41,44-49,52-56H,3-19,22-40H2,1-2H3,(H,57,58)/b21-20-/t41-,44-,45-,46+,47+,48-,49-/m1/s1
AuxInfo1/1/N:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,2,1,13,45,19,25,43,31,41,37,39,33,34,27,28,21,22,15,16,47,48,49,3,4,5,6,7,8,9,10,50,51,53,54,55,56,57,52,58,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:11,12,17,18,23,24,29,30,35,36,38,40,32,42,26,44,20,46,14,2,1,13,45,19,25,43,31,41,37,39,33,34,27,28,21,22,15,16,47,48,49,3,4,5,6,7,8,9,10,50,51,53,54,55,56,57,58,52,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s35;s34;s36;s39;s40;s41;s42;s43;s44s45;;;s47s48;d3;d4;;s5;s6;s7;s8;s9;;s3s47;s4s49;s10;s48;d52s58s61s62;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;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;s53;s54;s55;s56;s57;s58;/rC:10.0075,14.1888,0;10.9479,13.8486,0;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;18.5957,20.2916,0;13.5875,-8.1176,0;9.2427,13.5445,0;11.7126,14.4929,0;3.1245,8.3902,0;3.2788,4.1189,0;17.8309,19.6473,0;12.9432,-7.3528,0;8.4779,12.9002,0;12.4774,15.1372,0;3.8893,9.0345,0;3.9231,3.3541,0;17.0661,19.003,0;12.2989,-6.588,0;7.7132,12.2559,0;13.2422,15.7815,0;4.6541,9.6788,0;4.5674,2.5893,0;16.3013,18.3587,0;11.6546,-5.8232,0;6.9484,11.6116,0;14.007,16.4258,0;5.4188,10.3231,0;5.2117,1.8245,0;15.5365,17.7144,0;11.0103,-5.0585,0;6.1836,10.9674,0;14.7718,17.0701,0;5.856,1.0598,0;10.366,-4.2937,0;6.5003,.295,0;9.7217,-3.5289,0;7.1446,-.4698,0;9.0774,-2.7641,0;7.7889,-1.2346,0;8.4331,-1.9994,0;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;9.9197,14.6811,0;11.0357,13.3564,0;-.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;18.2735,20.674,0;18.9178,19.9092,0;18.978,20.6137,0;13.9699,-7.7954,0;13.2051,-8.4397,0;13.9096,-8.5,0;9.5649,13.1621,0;8.9206,13.9269,0;11.3905,14.8753,0;12.0348,14.1106,0;2.8024,8.7726,0;3.4466,8.0078,0;2.8964,3.7967,0;3.6612,4.441,0;18.153,19.2649,0;17.5087,20.0297,0;12.5608,-7.675,0;13.3256,-7.0307,0;8.8001,12.5178,0;8.1558,13.2826,0;12.1553,15.5196,0;12.7996,14.7548,0;3.5671,9.4169,0;4.2114,8.6521,0;3.5407,3.0319,0;4.3055,3.6762,0;17.3882,18.6206,0;16.7439,19.3854,0;11.9165,-6.9102,0;12.6813,-6.2659,0;8.0353,11.8736,0;7.391,12.6383,0;12.9201,16.1639,0;13.5644,15.3991,0;4.3319,10.0612,0;4.9762,9.2964,0;4.185,2.2672,0;4.9498,2.9115,0;16.6235,17.9763,0;15.9792,18.7411,0;11.2722,-6.1454,0;12.037,-5.5011,0;7.2705,11.2293,0;6.6262,11.994,0;13.6848,16.8082,0;14.3291,16.0434,0;5.0967,10.7055,0;5.741,9.9407,0;4.8293,1.5024,0;5.5941,2.1467,0;15.8587,17.332,0;15.2144,18.0968,0;10.6279,-5.3806,0;11.3927,-4.7363,0;6.5058,10.585,0;5.8615,11.3497,0;14.4496,17.4525,0;15.0939,16.6877,0;5.4736,.7376,0;6.2384,1.3819,0;9.9836,-4.6158,0;10.7484,-3.9715,0;6.1179,-.0272,0;6.8827,.6171,0;9.3393,-3.8511,0;10.1041,-3.2068,0;6.7622,-.792,0;7.527,-.1477,0;8.6951,-3.0863,0;9.4598,-2.442,0;7.4065,-1.5567,0;8.1712,-.9124,0;8.0508,-2.3215,0;8.8155,-1.6772,0;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;
DuplicatesChEBI186461_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186461_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186461_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186461_s0.sdf