CompChem-Database: details for selected entry

ChEBI179018_s0 (95069)

FormulaC42H80NO8P
MW758.07
InChIKeyIWIFEVQMTXPXSD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.03
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-498.8306
PM7_Total_Energy_ev-8967.08974
PM7_Electronic_Energy_ev-117320.17176
PM7_Dipole_Debye18.75887
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.118
PM7_LUMO_Energy_ev-0.765
PM7_COSMO_Area_square_ang737.64
PM7_COSMO_Volue_cubic_ang1098.75
PM7_Electron_Affinity_ev0.765
PM7_Ionization_Energy_ev8.118
PM7_Energy_Gap_ev7.353
PM7_Global_Hardness_ev3.6765
PM7_Global_Softness_ev0.27199782401740785
PM7_Chemical_Potential_ev-4.4415
PM7_Electronigativity_ev4.4415
PM7_Back_Donation_Energy_ev-0.919125
PM7_Electrophilicity_ev2.6828399632802937
OPENEYE_Name[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-dodecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h14,16,18-19,40H,6-13,15,17,20-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h14,16,18-19,40H,6-13,15,17,20-39H2,1-5H3/p+1/b16-14-,19-18-/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,36,1,12,2,4,14,20,25,29,33,37,35,34,30,31,26,27,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33s34;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;13.134,4.9641,0;2,-5.1962,0;13.134,15.9641,0;22,3.4641,0;21,2.4641,0;21,4.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;13.134,5.9641,0;1.5,-4.3301,0;13.134,14.9641,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;13.134,6.9641,0;1,-3.4641,0;13.134,13.9641,0;2.5,2.5981,0;8.5,2.5981,0;13.134,7.9641,0;13.134,12.9641,0;3.5,2.5981,0;7.5,2.5981,0;13.134,8.9641,0;13.134,11.9641,0;4.5,2.5981,0;6.5,2.5981,0;13.134,9.9641,0;13.134,10.9641,0;5.5,2.5981,0;20,3.4641,0;19,3.4641,0;13,3.4641,0;15,3.4641,0;14,3.4641,0;21,3.4641,0;17,4.4641,0;12,1.7321,0;12.2679,4.4641,0;17,2.4641,0;12,3.4641,0;14,4.4641,0;18,3.4641,0;16,3.4641,0;17,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;12.634,15.9641,0;13.634,15.9641,0;13.134,16.4641,0;22,2.9641,0;22,3.9641,0;22.5,3.4641,0;21.5,2.4641,0;20.5,2.4641,0;21,1.9641,0;20.5,4.4641,0;21.5,4.4641,0;21,4.9641,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;12.634,5.9641,0;13.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;13.634,14.9641,0;12.634,14.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;12.634,6.9641,0;13.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;13.634,13.9641,0;12.634,13.9641,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.634,7.9641,0;13.634,7.9641,0;13.634,12.9641,0;12.634,12.9641,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.634,8.9641,0;13.634,8.9641,0;13.634,11.9641,0;12.634,11.9641,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.634,9.9641,0;13.634,9.9641,0;13.634,10.9641,0;12.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;20,3.9641,0;20,2.9641,0;19,2.9641,0;19,3.9641,0;13,2.9641,0;13,3.9641,0;15,3.9641,0;15,2.9641,0;14,2.9641,0;
DuplicatesChEBI179018_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179018_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179018_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179018_s0.sdf