CompChem-Database: details for selected entry

ChEBI190157_s0 (104237)

FormulaC48H88NO8P
MW838.2
InChIKeyLZXZOHSYOCWXFB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds146
Rotat_Bonds45
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.27
logP13.4686
PSA118.17
MR247.894
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-483.12444
PM7_Total_Energy_ev-9811.36997
PM7_Electronic_Energy_ev-139033.03897
PM7_Dipole_Debye17.55174
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.249
PM7_LUMO_Energy_ev-0.823
PM7_COSMO_Area_square_ang803.78
PM7_COSMO_Volue_cubic_ang1207.54
PM7_Electron_Affinity_ev0.823
PM7_Ionization_Energy_ev8.249
PM7_Energy_Gap_ev7.426
PM7_Global_Hardness_ev3.713
PM7_Global_Softness_ev0.26932399676811203
PM7_Chemical_Potential_ev-4.536
PM7_Electronigativity_ev4.536
PM7_Back_Donation_Energy_ev-0.92825
PM7_Electrophilicity_ev2.7707104767034743
OPENEYE_Name[(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,46H,6-13,15,17-19,24-25,27,29-45H2,1-5H3
InChI_3D1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,46H,6-13,15,17-19,24-25,27,29-45H2,1-5H3/p+1/b16-14-,22-20-,23-21-,28-26-/t46-/m1/s1
AuxInfo1/0/N:11,12,13,14,15,24,25,32,33,26,39,18,40,5,35,3,28,16,20,1,7,2,8,17,21,4,29,6,36,19,41,27,43,34,42,37,38,30,31,22,23,44,45,46,47,48,9,10,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s30s34;s31;s33;s35s39;s36;s38;s41s42;;s44;;;s46s47;s13s14s15s44;;d9;d10;;s9s46;s10s48;s45;s47;s50d53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-.4282,-19.7224,0;.0718,-18.8564,0;-4.6962,-7.3301,0;-4.9282,-10.1962,0;4.5,2.5981,0;-8.4282,-19.7224,0;-13.3564,-13.3301,0;-12.9904,-11.9641,0;-11.9904,-13.6962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;-1.4282,-19.7224,0;-.4282,-17.9904,0;-3.8301,-6.8301,0;-4.4282,-11.0622,0;3.5,2.5981,0;-7.4282,-19.7224,0;1.5,2.5981,0;-.366,-4.8301,0;-2.4282,-19.7224,0;-.9282,-17.1244,0;-2.9641,-6.3301,0;-3.9282,-11.9282,0;2.5,2.5981,0;-6.4282,-19.7224,0;-1.2321,-5.3301,0;-3.4282,-19.7224,0;-1.4282,-16.2583,0;-2.0981,-5.8301,0;-3.4282,-12.7942,0;-5.4282,-19.7224,0;-4.4282,-19.7224,0;-1.9282,-15.3923,0;-2.9282,-13.6603,0;-2.4282,-14.5263,0;-11.6244,-12.3301,0;-10.7583,-11.8301,0;-5.5622,-8.8301,0;-7.2942,-9.8301,0;-6.4282,-9.3301,0;-12.4904,-12.8301,0;-8.5263,-11.6962,0;-5.5622,-6.8301,0;-4.4282,-9.3301,0;-9.5263,-9.9641,0;-4.6962,-8.3301,0;-5.9282,-10.1962,0;-9.8923,-11.3301,0;-8.1603,-10.3301,0;-9.0263,-10.8301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;-.1782,-20.1554,0;.5718,-18.8564,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-8.4282,-19.2224,0;-8.4282,-20.2224,0;-8.9282,-19.7224,0;-13.1064,-13.7631,0;-13.6064,-12.8971,0;-13.7894,-13.5801,0;-13.4234,-12.2141,0;-12.5574,-11.7141,0;-13.2404,-11.5311,0;-11.5574,-13.4462,0;-12.4234,-13.9462,0;-11.7404,-14.1292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.75,-4.7631,0;-1.4282,-19.2224,0;-1.4282,-20.2224,0;-.8612,-18.2404,0;.0048,-17.7404,0;-4.0801,-6.3971,0;-3.5801,-7.2631,0;-3.9952,-10.8122,0;-4.8612,-11.3122,0;3.5,3.0981,0;3.5,2.0981,0;-7.4282,-20.2224,0;-7.4282,-19.2224,0;1.5,2.0981,0;1.5,3.0981,0;-.116,-5.2631,0;-.616,-4.3971,0;-2.4282,-19.2224,0;-2.4282,-20.2224,0;-1.3612,-17.3744,0;-.4952,-16.8744,0;-3.2141,-5.8971,0;-2.7141,-6.7631,0;-3.4952,-11.6782,0;-4.3612,-12.1782,0;2.5,3.0981,0;2.5,2.0981,0;-6.4282,-20.2224,0;-6.4282,-19.2224,0;-.9821,-5.7631,0;-1.4821,-4.8971,0;-3.4282,-19.2224,0;-3.4282,-20.2224,0;-1.8612,-16.5083,0;-.9952,-16.0083,0;-2.3481,-5.3971,0;-1.8481,-6.2631,0;-2.9952,-12.5442,0;-3.8612,-13.0442,0;-5.4282,-20.2224,0;-5.4282,-19.2224,0;-4.4282,-19.2224,0;-4.4282,-20.2224,0;-2.3612,-15.6423,0;-1.4952,-15.1423,0;-2.4952,-13.4103,0;-3.3612,-13.9103,0;-2.8612,-14.7763,0;-1.9952,-14.2763,0;-11.3744,-12.7631,0;-11.8744,-11.8971,0;-11.0083,-11.3971,0;-10.5083,-12.2631,0;-5.8122,-8.3971,0;-5.3122,-9.2631,0;-7.0442,-10.2631,0;-7.5442,-9.3971,0;-6.6782,-8.8971,0;
DuplicatesChEBI190157_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190157_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190157_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190157_s0.sdf