CompChem-Database: details for selected entry

ChEBI190241_s0 (104339)

FormulaC47H93N2O6P
MW813.24
InChIKeyRYBBAMAPEUXIPX-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds149
Rotat_Bonds46
Unbranched_Chain23
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.05
logP13.6982
PSA114.9
MR245.628
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-446.33963
PM7_Total_Energy_ev-9353.20344
PM7_Electronic_Energy_ev-119918.41758
PM7_Dipole_Debye18.77677
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.631
PM7_LUMO_Energy_ev-0.925
PM7_COSMO_Area_square_ang884.85
PM7_COSMO_Volue_cubic_ang1163.65
PM7_Electron_Affinity_ev0.925
PM7_Ionization_Energy_ev7.631
PM7_Energy_Gap_ev6.706
PM7_Global_Hardness_ev3.353
PM7_Global_Softness_ev0.29824038174768863
PM7_Chemical_Potential_ev-4.278
PM7_Electronigativity_ev4.278
PM7_Back_Donation_Energy_ev-0.83825
PM7_Electrophilicity_ev2.729090963316433
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-[[(~{E})-tetracos-3-enoyl]amino]octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCCCCCCCC)CC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CC=CCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CC(=O)N[C@H]([C@H](C/C=C/CCCCCCCCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h36-39,45-46,50H,6-35,40-44H2,1-5H3,(H-,48,51,52,53)/f/h48H
InChI_3D1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h36-39,45-46,50H,6-35,40-44H2,1-5H3,(H-,48,51,52,53)/p+1/b38-36+,39-37+/t45-,46-/m0/s1
AuxInfo1/2/N:7,6,8,9,10,16,15,20,19,24,23,28,27,32,31,35,34,37,30,39,41,42,40,38,36,33,29,26,25,22,21,18,17,13,12,3,2,4,1,14,11,43,44,45,46,47,5,48,49,53,51,50,52,54,55,56/E:(3,4,5)(52,53)/F:m/E:m/CRV:49+1,52-1/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1s5;s2;s3;s4;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s32;s33;s35;s36;s37;s38;s39;s40s41;;s43;;s45;s14s46;s5s46;s8s9s10s43;;d5;;s47;s44;s45;s50d52s54s55;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;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;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s53;/rC:;-.5,-.866,0;1.5981,5.9641,0;1.5981,4.9641,0;-1,1.7321,0;11.9904,11.9641,0;-15.0885,-11.5981,0;-7.9282,-.5359,0;-6.5622,-.9019,0;-7.5622,.8301,0;-.5,.866,0;0,-1.7321,0;2.4641,6.4641,0;.7321,4.4641,0;11.1244,11.4641,0;-14.2224,-11.0981,0;.5,-2.5981,0;3.3301,6.9641,0;10.2583,10.9641,0;-13.3564,-10.5981,0;-.366,-3.0981,0;4.1962,7.4641,0;9.3923,10.4641,0;-12.4904,-10.0981,0;-1.2321,-3.5981,0;5.0622,7.9641,0;8.5263,9.9641,0;-11.6244,-9.5981,0;-2.0981,-4.0981,0;5.9282,8.4641,0;7.6603,9.4641,0;-10.7583,-9.0981,0;-2.9641,-4.5981,0;6.7942,8.9641,0;-9.8923,-8.5981,0;-3.8301,-5.0981,0;-9.0263,-8.0981,0;-4.6962,-5.5981,0;-8.1603,-7.5981,0;-5.5622,-6.0981,0;-7.2942,-7.0981,0;-6.4282,-6.5981,0;-6.1962,.4641,0;-5.3301,.9641,0;-1.866,2.9641,0;-1,3.4641,0;-.134,3.9641,0;-.5,2.5981,0;-7.0622,-.0359,0;-4.0981,2.8301,0;-2,1.7321,0;-3.0981,1.0981,0;-.634,4.8301,0;-4.4641,1.4641,0;-2.7321,2.4641,0;-3.5981,1.9641,0;.5,0,0;-1,-.866,0;1.1651,6.2141,0;2.0311,4.7141,0;12.2404,11.5311,0;11.7404,12.3971,0;12.4234,12.2141,0;-14.8385,-12.0311,0;-15.3385,-11.1651,0;-15.5215,-11.8481,0;-8.1782,-.1029,0;-7.6782,-.9689,0;-8.3612,-.7859,0;-6.9952,-1.1519,0;-6.1292,-.6519,0;-6.3122,-1.3349,0;-7.1292,1.0801,0;-7.8122,1.2631,0;-7.9952,.5801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.7141,6.0311,0;2.2141,6.8971,0;.4821,4.8971,0;.9821,4.0311,0;10.8744,11.8971,0;11.3744,11.0311,0;-14.4724,-10.6651,0;-13.9724,-11.5311,0;.75,-3.0311,0;.933,-2.3481,0;3.5801,6.5311,0;3.0801,7.3971,0;10.0083,11.3971,0;10.5083,10.5311,0;-13.6064,-10.1651,0;-13.1064,-11.0311,0;-.116,-3.5311,0;-.616,-2.6651,0;4.4462,7.0311,0;3.9462,7.8971,0;9.1423,10.8971,0;9.6423,10.0311,0;-12.7404,-9.6651,0;-12.2404,-10.5311,0;-.9821,-4.0311,0;-1.4821,-3.1651,0;5.3122,7.5311,0;4.8122,8.3971,0;8.2763,10.3971,0;8.7763,9.5311,0;-11.8744,-9.1651,0;-11.3744,-10.0311,0;-1.8481,-4.5311,0;-2.3481,-3.6651,0;6.1782,8.0311,0;5.6782,8.8971,0;7.4103,9.8971,0;7.9103,9.0311,0;-11.0083,-8.6651,0;-10.5083,-9.5311,0;-2.7141,-5.0311,0;-3.2141,-4.1651,0;7.0442,8.5311,0;6.5442,9.3971,0;-10.1423,-8.1651,0;-9.6423,-9.0311,0;-3.5801,-5.5311,0;-4.0801,-4.6651,0;-9.2763,-7.6651,0;-8.7763,-8.5311,0;-4.4462,-6.0311,0;-4.9462,-5.1651,0;-8.4103,-7.1651,0;-7.9103,-8.0311,0;-5.3122,-6.5311,0;-5.8122,-5.6651,0;-7.5442,-6.6651,0;-7.0442,-7.5311,0;-6.1782,-7.0311,0;-6.6782,-6.1651,0;-6.4462,.8971,0;-5.9462,.0311,0;-5.0801,.5311,0;-5.5801,1.3971,0;-2.116,3.3971,0;-1.616,2.5311,0;-1.25,3.8971,0;.116,3.5311,0;0,2.5981,0;-.384,5.2631,0;
DuplicatesChEBI190241_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190241_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190241_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190241_s0.sdf