CompChem-Database: details for selected entry

ChEBI16141 (5416)

FormulaC55H91O4P
MW847.3
InChIKeyUFPHFKCTOZIAFY-UVTUSTHDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms151
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds150
Rotat_Bonds35
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP9.72
logP18.3269
PSA76.57
MR273.357
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-299.81341
PM7_Total_Energy_ev-9344.25728
PM7_Electronic_Energy_ev-138698.60267
PM7_Dipole_Debye4.35783
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.762
PM7_LUMO_Energy_ev-0.159
PM7_COSMO_Area_square_ang827.79
PM7_COSMO_Volue_cubic_ang1281.31
PM7_Electron_Affinity_ev0.159
PM7_Ionization_Energy_ev8.762
PM7_Energy_Gap_ev8.603
PM7_Global_Hardness_ev4.3015
PM7_Global_Softness_ev0.2324770428920144
PM7_Chemical_Potential_ev-4.4605
PM7_Electronigativity_ev4.4605
PM7_Back_Donation_Energy_ev-1.075375
PM7_Electrophilicity_ev2.3126886260606767
OPENEYE_Name[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESC/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI1/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/f/h56-57H
InChI_3D1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
AuxInfo1/1/N:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,1,46,2,47,3,48,4,49,5,50,6,51,7,52,8,53,9,54,10,55,11,45,12,13,14,15,16,17,18,19,20,21,22,56,57,58,59,60/E:(1,2)(56,57,58)/F:23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,1,46,2,47,3,48,4,49,5,50,6,51,7,52,8,53,9,54,10,55,11,45,12,13,14,15,16,17,18,19,20,21,22,57,58,56,59,60/E:(1,2)(56,57)/rA:151nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s35;s14s36;s15s37;s16s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;;;;s45;d56s57s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;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;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s57;s58;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,6.0622,0;-6.5,2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-9.5,-7.7942,0;-10.5,-11.2583,0;-13,-13.8564,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;-7,3.4641,0;-8,0,0;-9,-3.4641,0;-10,-6.9282,0;-11,-10.3923,0;-12,-13.8564,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-8,3.4641,0;-9,0,0;-10,-3.4641,0;-11,-6.9282,0;-12,-10.3923,0;-11.5,-14.7224,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-6,5.1962,0;-7,1.7321,0;-8,-1.732,0;-9,-5.1962,0;-10,-8.6603,0;-11,-12.1244,0;-13.5,-14.7224,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,4.3301,0;-7.5,.866,0;-8.5,-2.5981,0;-9.5,-6.0622,0;-10.5,-9.5263,0;-11.5,-12.9904,0;-15,-17.3205,0;-15.366,-15.9545,0;-13.634,-16.9545,0;-14,-15.5885,0;-14.5,-16.4545,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-5,6.0622,0;-6,2.5981,0;-7,-.866,0;-8,-4.3301,0;-9,-7.7942,0;-10,-11.2583,0;-13.25,-13.4234,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-8,3.9641,0;-8,2.9641,0;-8.5,3.4641,0;-9,-.5,0;-9,.5,0;-9.5,0,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-11,-7.4282,0;-11,-6.4282,0;-11.5,-6.9282,0;-12,-10.8923,0;-12,-9.8923,0;-12.5,-10.3923,0;-11.933,-14.9724,0;-11.067,-14.4724,0;-11.25,-15.1554,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.433,8.9103,0;-4.567,8.4103,0;-5.567,4.9462,0;-6.433,5.4462,0;-6.567,1.4821,0;-7.433,1.9821,0;-7.567,-1.982,0;-8.433,-1.482,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-9.567,-8.9103,0;-10.433,-8.4103,0;-11.433,-11.8744,0;-10.567,-12.3744,0;-13.067,-14.9724,0;-13.933,-14.4724,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,4.5801,0;-6.067,4.0801,0;-7.933,1.116,0;-7.067,.616,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-9.933,-5.8122,0;-9.067,-6.3122,0;-10.933,-9.2763,0;-10.067,-9.7763,0;-11.067,-13.2404,0;-11.933,-12.7404,0;-15.799,-16.2045,0;-13.201,-16.7045,0;
DuplicatesChEBI16141;ChEBI60468;ChEBI70764_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16141.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16141.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16141.sdf