CompChem-Database: details for selected entry

ChEBI179028_s0 (95078)

FormulaC42H80NO8P
MW758.07
InChIKeyCFORBWCMGILWNN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.25
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-496.59695
PM7_Total_Energy_ev-8966.97527
PM7_Electronic_Energy_ev-115700.91337
PM7_Dipole_Debye19.90389
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.58
PM7_LUMO_Energy_ev-0.829
PM7_COSMO_Area_square_ang753.67
PM7_COSMO_Volue_cubic_ang1084.52
PM7_Electron_Affinity_ev0.829
PM7_Ionization_Energy_ev7.58
PM7_Energy_Gap_ev6.751
PM7_Global_Hardness_ev3.3755
PM7_Global_Softness_ev0.2962524070508073
PM7_Chemical_Potential_ev-4.2045
PM7_Electronigativity_ev4.2045
PM7_Back_Donation_Energy_ev-0.843875
PM7_Electrophilicity_ev2.618548400237002
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-[(2~{Z},4~{Z})-octadeca-2,4-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=CC=C/CCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/b31-29-,35-33-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,33,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,46,45,44,47,49,50,51,48,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s42;s6s40;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-1.7321,-5.4641,0;-8,12.1244,0;-14.7224,-12.9641,0;6.9282,.5359,0;5.5622,.9019,0;6.5622,-.8301,0;-2,1.7321,0;-2.5981,-5.9641,0;-7.5,11.2583,0;-13.8564,-12.4641,0;-2.5,2.5981,0;-3.4641,-6.4641,0;-7,10.3923,0;-12.9904,-11.9641,0;-3,3.4641,0;-4.3301,-6.9641,0;-6.5,9.5263,0;-12.1244,-11.4641,0;-3.5,4.3301,0;-5.1962,-7.4641,0;-6,8.6603,0;-11.2583,-10.9641,0;-4,5.1962,0;-6.0622,-7.9641,0;-5.5,7.7942,0;-10.3923,-10.4641,0;-4.5,6.0622,0;-6.9282,-8.4641,0;-5,6.9282,0;-9.5263,-9.9641,0;-7.7942,-8.9641,0;-8.6603,-9.4641,0;5.1962,-.4641,0;4.3301,-.9641,0;-.866,-3.9641,0;.866,-2.9641,0;0,-3.4641,0;6.0622,.0359,0;2.0981,-1.0981,0;1,-1.7321,0;-.866,-5.9641,0;3.0981,-2.8301,0;-.5,-2.5981,0;-1.7321,-4.4641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;2.5981,-1.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-7.567,12.3744,0;-8.433,11.8744,0;-8.25,12.5574,0;-14.4724,-13.3971,0;-14.9724,-12.5311,0;-15.1554,-13.2141,0;7.1782,.1029,0;6.6782,.9689,0;7.3612,.7859,0;5.1292,.6519,0;5.9952,1.1519,0;5.3122,1.3349,0;6.9952,-.5801,0;6.1292,-1.0801,0;6.8122,-1.2631,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.3481,-6.3971,0;-2.8481,-5.5311,0;-7.933,11.0083,0;-7.067,11.5083,0;-14.1064,-12.0311,0;-13.6064,-12.8971,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.2141,-6.8971,0;-3.7141,-6.0311,0;-7.433,10.1423,0;-6.567,10.6423,0;-13.2404,-11.5311,0;-12.7404,-12.3971,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.0801,-7.3971,0;-4.5801,-6.5311,0;-6.933,9.2763,0;-6.067,9.7763,0;-12.3744,-11.0311,0;-11.8744,-11.8971,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.9462,-7.8971,0;-5.4462,-7.0311,0;-6.433,8.4103,0;-5.567,8.9103,0;-11.5083,-10.5311,0;-11.0083,-11.3971,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.8122,-8.3971,0;-6.3122,-7.5311,0;-5.933,7.5442,0;-5.067,8.0442,0;-10.6423,-10.0311,0;-10.1423,-10.8971,0;-4.067,6.3122,0;-4.933,5.8122,0;-6.6782,-8.8971,0;-7.1782,-8.0311,0;-5.433,6.6782,0;-4.567,7.1782,0;-9.7763,-9.5311,0;-9.2763,-10.3971,0;-7.5442,-9.3971,0;-8.0442,-8.5311,0;-8.9103,-9.0311,0;-8.4103,-9.8971,0;5.4462,-.8971,0;4.9462,-.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;-.616,-4.3971,0;-1.116,-3.5311,0;.616,-2.5311,0;1.116,-3.3971,0;.25,-3.8971,0;
DuplicatesChEBI179028_s0;ChEBI179029_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179028_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179028_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179028_s0.sdf