CompChem-Database: details for selected entry

ChEBI184187_s0 (98914)

FormulaC48H84NO8P
MW834.17
InChIKeyBMDGYQSEWGPUNB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds142
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.97
logP13.0206
PSA118.17
MR246.946
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-436.84254
PM7_Total_Energy_ev-9755.71702
PM7_Electronic_Energy_ev-142856.37804
PM7_Dipole_Debye18.48814
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.199
PM7_LUMO_Energy_ev-0.677
PM7_COSMO_Area_square_ang721.02
PM7_COSMO_Volue_cubic_ang1224.07
PM7_Electron_Affinity_ev0.677
PM7_Ionization_Energy_ev8.199
PM7_Energy_Gap_ev7.522
PM7_Global_Hardness_ev3.761
PM7_Global_Softness_ev0.2658867322520606
PM7_Chemical_Potential_ev-4.438
PM7_Electronigativity_ev4.438
PM7_Back_Donation_Energy_ev-0.94025
PM7_Electrophilicity_ev2.618431800053177
OPENEYE_Name[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,28,30,34,36,46H,6-13,15,17-19,23,27,29,31-33,35,37-45H2,1-5H3
InChI_3D1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,28,30,34,36,46H,6-13,15,17-19,23,27,29,31-33,35,37-45H2,1-5H3/p+1/b16-14-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1
AuxInfo1/0/N:15,16,17,18,19,30,31,36,37,32,41,25,43,10,39,8,34,23,27,6,12,4,21,2,1,11,20,3,26,5,33,22,38,7,42,9,40,24,35,28,29,44,45,46,47,48,13,14,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s24;s14;s15;s16;s25;s26;s27;s29;s30s32;s31;s33;s34;s35;s37;s38s40;s39s41;;s44;;;s46s47;s17s18s19s44;;d13;d14;;s13s46;s14s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;6.634,-6.9019,0;7.5,-7.4019,0;5,3.4641,0;6.634,1.0981,0;4.5,-9.5263,0;14.4282,-3.4019,0;15.5,2.5981,0;14.5,3.5981,0;14.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;6.634,-5.9019,0;8.366,-6.9019,0;4,3.4641,0;6.634,.0981,0;4,-8.6603,0;13.5622,-3.9019,0;3,-6.9282,0;6.634,-4.9019,0;9.2321,-6.4019,0;6.634,-.9019,0;3.5,-7.7942,0;12.6962,-4.4019,0;6.634,-3.9019,0;10.0981,-5.9019,0;6.634,-1.9019,0;11.8301,-4.9019,0;6.634,-2.9019,0;10.9641,-5.4019,0;13.5,2.5981,0;12.5,2.5981,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;14.5,2.5981,0;10.5,1.5981,0;5.5,4.3301,0;5.7679,1.5981,0;10.5,3.5981,0;5.5,2.5981,0;7.5,1.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;6.201,-7.1519,0;7.5,-7.9019,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;14.6782,-3.8349,0;14.1782,-2.9689,0;14.8612,-3.1519,0;15.5,2.0981,0;15.5,3.0981,0;16,2.5981,0;15,3.5981,0;14,3.5981,0;14.5,4.0981,0;14,1.5981,0;15,1.5981,0;14.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7.134,-5.9019,0;6.134,-5.9019,0;8.116,-6.4689,0;8.616,-7.3349,0;4,3.9641,0;4,2.9641,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;13.3122,-3.4689,0;13.8122,-4.3349,0;2.567,-7.1782,0;3.433,-6.6782,0;7.134,-4.9019,0;6.134,-4.9019,0;8.9821,-5.9689,0;9.4821,-6.8349,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;12.9462,-4.8349,0;12.4462,-3.9689,0;7.134,-3.9019,0;6.134,-3.9019,0;9.8481,-5.4689,0;10.3481,-6.3349,0;6.134,-1.9019,0;7.134,-1.9019,0;12.0801,-5.3349,0;11.5801,-4.4689,0;7.134,-2.9019,0;6.134,-2.9019,0;10.7141,-4.9689,0;11.2141,-5.8349,0;13.5,2.0981,0;13.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;
DuplicatesChEBI184187_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184187_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184187_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184187_s0.sdf