CompChem-Database: details for selected entry

ChEBI186516_s0 (101037)

FormulaC50H93O13P
MW933.25
InChIKeyXSLJINBDVFQRSL-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-795.66462
PM7_Total_Energy_ev-11418.19502
PM7_Electronic_Energy_ev-172085.58663
PM7_Dipole_Debye3.51327
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.448
PM7_LUMO_Energy_ev-0.526
PM7_COSMO_Area_square_ang804.86
PM7_COSMO_Volue_cubic_ang1321.94
PM7_Electron_Affinity_ev0.526
PM7_Ionization_Energy_ev9.448
PM7_Energy_Gap_ev8.922
PM7_Global_Hardness_ev4.461
PM7_Global_Softness_ev0.22416498542927596
PM7_Chemical_Potential_ev-4.987
PM7_Electronigativity_ev4.987
PM7_Back_Donation_Energy_ev-1.11525
PM7_Electrophilicity_ev2.7875105357543153
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] henicosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C50H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/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/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/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:14,13,21,20,27,26,31,22,35,16,38,3,40,1,42,15,44,2,46,4,47,17,45,43,23,41,28,39,32,37,36,33,34,29,30,24,25,18,19,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,53,59,60,63,61,62,64/E:(46,47)(48,49)(54,55)(56,57)(58,59)/F:14,13,21,20,27,26,31,22,35,16,38,3,40,1,42,15,44,2,46,4,47,17,45,43,23,41,28,39,32,37,36,33,34,29,30,24,25,18,19,48,49,50,5,6,7,8,9,10,11,12,51,52,54,55,56,57,58,59,53,60,63,61,62,64/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;s32s34;s33;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:6.2851,-3.4821,0;8.254,-3.1309,0;5.945,-4.4225,0;8.5942,-2.1906,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.0226,-5.3004,0;17.1721,21.2053,0;7.2696,-3.3065,0;4.9605,-4.598,0;7.9499,-1.4258,0;2.6413,8.9638,0;2.7956,4.6924,0;2.0071,-5.1248,0;16.4073,20.561,0;3.976,-4.7736,0;7.3056,-.661,0;3.4061,9.6081,0;3.4399,3.9277,0;2.9916,-4.9492,0;15.6425,19.9167,0;6.6613,.1038,0;4.1708,10.2524,0;4.0842,3.1629,0;14.8777,19.2725,0;6.017,.8686,0;4.9356,10.8966,0;4.7285,2.3981,0;14.113,18.6282,0;5.3728,1.6333,0;5.7004,11.5409,0;13.3482,17.9839,0;6.4652,12.1852,0;12.5834,17.3396,0;7.23,12.8295,0;11.8186,16.6953,0;7.9947,13.4738,0;11.0538,16.051,0;8.7595,14.1181,0;10.2891,15.4067,0;9.5243,14.7624,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;5.963,-3.0997,0;8.5762,-3.5133,0;6.2671,-4.8048,0;9.0865,-2.1028,0;-.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;1.1104,-5.7926,0;.9348,-4.8081,0;.5304,-5.3882,0;16.8499,21.5877,0;17.4942,20.8229,0;17.5545,21.5275,0;7.3574,-3.7987,0;7.1818,-2.8143,0;4.8727,-4.1058,0;5.0483,-5.0903,0;7.5675,-1.7479,0;8.3323,-1.1036,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;1.9193,-4.6326,0;2.0949,-5.617,0;16.7294,20.1786,0;16.0852,20.9434,0;4.0638,-5.2659,0;3.8882,-4.2814,0;6.9232,-.9831,0;7.688,-.3389,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;2.9038,-4.457,0;3.0794,-5.4414,0;15.9647,19.5344,0;15.3204,20.2991,0;6.279,-.2184,0;7.0437,.4259,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;15.1999,18.8901,0;14.5556,19.6548,0;5.6347,.5464,0;6.3994,1.1907,0;4.6135,11.279,0;5.2578,10.5143,0;5.1108,2.7203,0;4.3461,2.076,0;14.4351,18.2458,0;13.7908,19.0105,0;4.9904,1.3112,0;5.7551,1.9555,0;5.3782,11.9233,0;6.0225,11.1585,0;13.6703,17.6015,0;13.026,18.3663,0;6.143,12.5676,0;6.7873,11.8028,0;12.9056,16.9572,0;12.2613,17.722,0;6.9078,13.2119,0;7.5521,12.4471,0;12.1408,16.3129,0;11.4965,17.0777,0;7.6726,13.8562,0;8.3169,13.0914,0;11.376,15.6686,0;10.7317,16.4334,0;8.4374,14.5005,0;9.0817,13.7357,0;10.6112,15.0243,0;9.9669,15.7891,0;9.2021,15.1448,0;9.8464,14.38,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI186516_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186516_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186516_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186516_s0.sdf