CompChem-Database: details for selected entry

ChEBI184127_s0 (98850)

FormulaC48H84NO8P
MW834.17
InChIKeyUCQTXWKYRXXLSS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds142
Rotat_Bonds43
Unbranched_Chain19
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-436.34109
PM7_Total_Energy_ev-9755.85194
PM7_Electronic_Energy_ev-139713.09189
PM7_Dipole_Debye14.25306
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.138
PM7_LUMO_Energy_ev-0.624
PM7_COSMO_Area_square_ang755.92
PM7_COSMO_Volue_cubic_ang1240.15
PM7_Electron_Affinity_ev0.624
PM7_Ionization_Energy_ev8.138
PM7_Energy_Gap_ev7.514
PM7_Global_Hardness_ev3.757
PM7_Global_Softness_ev0.2661698163428267
PM7_Chemical_Potential_ev-4.381
PM7_Electronigativity_ev4.381
PM7_Back_Donation_Energy_ev-0.93925
PM7_Electrophilicity_ev2.5543200692041523
OPENEYE_Name[(2~{R})-2,3-bis[[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)CC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C48H84NO8P/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/h14-17,20-23,26-29,46H,6-13,18-19,24-25,30-45H2,1-5H3
InChI_3D1S/C48H84NO8P/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/h14-17,20-23,26-29,46H,6-13,18-19,24-25,30-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t46-/m1/s1
AuxInfo1/0/N:15,16,17,18,19,30,31,38,39,32,33,24,25,9,10,5,6,20,21,1,2,3,4,22,23,7,8,11,12,26,27,34,35,40,41,42,43,36,37,28,29,44,45,46,47,48,13,14,49,51,52,50,53,54,56,57,55,58/E:(3,4,5)(52,53)/CRV:49+1,52-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s25;s26;s27;s28;s29;s30s32;s31s33;s34;s35;s36s40;s37s41;;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:;-1.4282,-19.7224,0;-.5,-.866,0;-.9282,-18.8564,0;-1,1.7321,0;-3.4282,-19.7224,0;.5,-2.5981,0;-1.9282,-17.1244,0;-.5,2.5981,0;-3.9282,-20.5885,0;0,-3.4641,0;-1.4282,-16.2583,0;-4.6962,-7.3301,0;-4.9282,-10.1962,0;4.5,2.5981,0;-8.9282,-20.5885,0;-13.3564,-13.3301,0;-12.9904,-11.9641,0;-11.9904,-13.6962,0;-.5,.866,0;-2.4282,-19.7224,0;0,-1.7321,0;-1.4282,-17.9904,0;.5,2.5981,0;-4.9282,-20.5885,0;.5,-4.3301,0;-1.9282,-15.3923,0;-3.8301,-6.8301,0;-4.4282,-11.0622,0;3.5,2.5981,0;-7.9282,-20.5885,0;1.5,2.5981,0;-5.9282,-20.5885,0;-.366,-4.8301,0;-2.4282,-14.5263,0;-2.9641,-6.3301,0;-3.9282,-11.9282,0;2.5,2.5981,0;-6.9282,-20.5885,0;-1.2321,-5.3301,0;-2.9282,-13.6603,0;-2.0981,-5.8301,0;-3.4282,-12.7942,0;-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;-1.1782,-20.1554,0;-1,-.866,0;-.4282,-18.8564,0;-1.5,1.7321,0;-3.6782,-19.2894,0;1,-2.5981,0;-2.4282,-17.1244,0;-.75,3.0311,0;-3.6782,-21.0215,0;-.5,-3.4641,0;-.9282,-16.2583,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-8.9282,-20.0885,0;-8.9282,-21.0885,0;-9.4282,-20.5885,0;-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;-2.4282,-19.2224,0;-2.4282,-20.2224,0;.433,-1.4821,0;-.433,-1.9821,0;-1.8612,-18.2404,0;-.9952,-17.7404,0;.5,2.0981,0;.5,3.0981,0;-4.9282,-20.0885,0;-4.9282,-21.0885,0;.933,-4.0801,0;.75,-4.7631,0;-2.3612,-15.6423,0;-1.4952,-15.1423,0;-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;-7.9282,-21.0885,0;-7.9282,-20.0885,0;1.5,2.0981,0;1.5,3.0981,0;-5.9282,-20.0885,0;-5.9282,-21.0885,0;-.116,-5.2631,0;-.616,-4.3971,0;-2.8612,-14.7763,0;-1.9952,-14.2763,0;-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;-6.9282,-21.0885,0;-6.9282,-20.0885,0;-.9821,-5.7631,0;-1.4821,-4.8971,0;-3.3612,-13.9103,0;-2.4952,-13.4103,0;-2.3481,-5.3971,0;-1.8481,-6.2631,0;-2.9952,-12.5442,0;-3.8612,-13.0442,0;-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;
DuplicatesChEBI184127_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184127_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184127_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184127_s0.sdf