CompChem-Database: details for selected entry

ChEBI188303_s0 (102653)

FormulaC48H90O13
MW875.23
InChIKeySEYHXKPDZMCTTN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms61
Number_Rings2
Number_Bonds152
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers10
ONatoms13
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors11
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP12.5
logP8.2276
PSA201.67
MR241.418
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-728.36124
PM7_Total_Energy_ev-10954.01152
PM7_Electronic_Energy_ev-139539.06494
PM7_Dipole_Debye1.83559
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.201
PM7_LUMO_Energy_ev0.579
PM7_COSMO_Area_square_ang922.5
PM7_COSMO_Volue_cubic_ang1203.41
PM7_Electron_Affinity_ev-0.579
PM7_Ionization_Energy_ev10.201
PM7_Energy_Gap_ev10.78
PM7_Global_Hardness_ev5.39
PM7_Global_Softness_ev0.18552875695732837
PM7_Chemical_Potential_ev-4.811
PM7_Electronigativity_ev4.811
PM7_Back_Donation_Energy_ev-1.3475
PM7_Electrophilicity_ev2.147098423005566
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-octadecanoyloxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OC1C(C(C(OC1COC(=O)CCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)O
InChI1/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)57-36-38-46(43(54)45(56)48(59-38)61-47-44(55)42(53)41(52)37(35-49)58-47)60-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-49,52-56H,3-36H2,1-2H3
InChI_3D1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(50)57-36-38-46(43(54)45(56)48(59-38)61-47-44(55)42(53)41(52)37(35-49)58-47)60-40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-49,52-56H,3-36H2,1-2H3/t37-,38+,41+,42-,43-,44+,45-,46+,47+,48+/m0/s1
AuxInfo1/0/N:14,13,20,19,24,23,28,27,32,31,36,35,40,39,44,43,48,47,46,45,42,41,38,37,34,33,30,29,26,25,22,21,16,15,17,18,9,10,2,1,5,3,4,7,8,6,11,12,58,50,49,55,53,54,56,57,60,51,52,59,61/rA:151cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;;;s1;s2;s9;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;d1;d2;s9s11;s10s12;s3;s4;s5;s7;s8;s17;s1s6;s2s18;s11s12;s3;s4;s5;s6;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;s53;s54;s55;s56;s57;s58;/rC:4.8737,6.2058,0;6.6455,3.0975,0;;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;10.6572,22.1918,0;13.6748,-7.8382,0;5.2139,7.1461,0;7.63,3.273,0;-1.4725,3.1448,0;5.0167,3.6867,0;10.317,21.2514,0;13.4993,-6.8537,0;5.5542,8.0865,0;8.6144,3.4486,0;9.9768,20.311,0;13.3237,-5.8693,0;5.8944,9.0268,0;9.5989,3.6242,0;9.6366,19.3707,0;13.1481,-4.8848,0;6.2346,9.9672,0;10.5834,3.7998,0;9.2964,18.4303,0;12.9725,-3.9003,0;6.5748,10.9075,0;11.5678,3.9754,0;8.9562,17.49,0;12.7969,-2.9159,0;6.915,11.8479,0;11.7434,2.9909,0;8.616,16.5496,0;12.6213,-1.9314,0;7.2552,12.7882,0;11.919,2.0065,0;8.2758,15.6093,0;12.4457,-.9469,0;7.5954,13.7286,0;12.0946,1.022,0;7.9356,14.6689,0;12.2702,.0375,0;5.518,5.441,0;6.3053,2.1571,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;3.8893,6.0302,0;6.0012,3.8622,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.4668,2.9102,0;1.3597,1.4149,0;1.0667,3.4672,0;11.1273,22.0217,0;10.187,22.3619,0;10.8273,22.6619,0;13.1826,-7.926,0;14.1671,-7.7504,0;13.7626,-8.3304,0;5.6841,6.976,0;4.7438,7.3162,0;7.7178,2.7808,0;7.5422,3.7653,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9289,4.1789,0;5.1045,3.1944,0;9.8468,21.4215,0;10.7871,21.0813,0;13.9915,-6.7659,0;13.007,-6.9415,0;5.084,8.2566,0;6.0243,7.9164,0;8.7022,2.9564,0;8.5266,3.9409,0;9.5066,20.4811,0;10.4469,20.1409,0;13.8159,-5.7815,0;12.8314,-5.957,0;5.4242,9.1969,0;6.3645,8.8567,0;9.6867,3.132,0;9.5111,4.1165,0;9.1664,19.5408,0;10.1067,19.2006,0;13.6403,-4.797,0;12.6559,-4.9726,0;5.7644,10.1373,0;6.7047,9.7971,0;10.6711,3.3076,0;10.4956,4.292,0;8.8262,18.6004,0;9.7665,18.2602,0;13.4647,-3.8125,0;12.4803,-3.9881,0;6.1046,11.0776,0;7.0449,10.7374,0;11.48,4.4676,0;12.0601,4.0632,0;8.486,17.6601,0;9.4263,17.3199,0;13.2892,-2.8281,0;12.3047,-3.0037,0;7.3851,11.6778,0;6.4448,12.018,0;11.2512,2.9031,0;12.2356,3.0787,0;8.1458,16.7197,0;9.0861,16.3795,0;13.1136,-1.8436,0;12.1291,-2.0192,0;7.7253,12.6181,0;6.785,12.9583,0;11.4268,1.9187,0;12.4112,2.0943,0;7.8056,15.7794,0;8.7459,15.4392,0;12.938,-.8591,0;11.9535,-1.0347,0;8.0655,13.5585,0;7.1252,13.8987,0;11.6023,.9342,0;12.5868,1.1098,0;7.4654,14.839,0;8.4057,14.4988,0;12.7624,.1253,0;11.7779,-.0503,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;
DuplicatesChEBI188303_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188303_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188303_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188303_s0.sdf