CompChem-Database: details for selected entry

ChEBI181677_s0 (97135)

FormulaC45H84NO8P
MW798.13
InChIKeyVJODNNQZGFWVNO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds139
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
XLogP12.85
logP12.5223
PSA118.17
MR233.947
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-488.20063
PM7_Total_Energy_ev-9388.93289
PM7_Electronic_Energy_ev-131892.20129
PM7_Dipole_Debye15.45814
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.099
PM7_LUMO_Energy_ev-0.784
PM7_COSMO_Area_square_ang730.08
PM7_COSMO_Volue_cubic_ang1170
PM7_Electron_Affinity_ev0.784
PM7_Ionization_Energy_ev8.099
PM7_Energy_Gap_ev7.315
PM7_Global_Hardness_ev3.6575
PM7_Global_Softness_ev0.2734107997265892
PM7_Chemical_Potential_ev-4.4415
PM7_Electronigativity_ev4.4415
PM7_Back_Donation_Energy_ev-0.914375
PM7_Electrophilicity_ev2.696776794258373
OPENEYE_Name[(2~{R})-3-heptadecanoyloxy-2-[(11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,43H,6-7,9,11-13,15,17-19,21,23-42H2,1-5H3
InChI_3D1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,43H,6-7,9,11-13,15,17-19,21,23-42H2,1-5H3/p+1/b10-8-,16-14-,22-20-/t43-/m1/s1
AuxInfo1/0/N:9,10,11,12,13,16,20,5,24,3,28,14,32,1,35,2,37,15,39,4,40,6,17,21,38,25,36,29,34,33,30,31,26,27,22,23,18,19,41,42,43,44,45,7,8,46,48,49,47,50,51,53,54,52,55/E:(3,4,5)(49,50)/CRV:46+1,49-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s32;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s11s12s13s41;;d7;d8;;s7s43;s8s45;s42;s44;s47d50s53s54;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-12.366,-5.0981,0;-10,-3.4641,0;-1.5,4.3301,0;-12.366,-21.0981,0;-11.5,5.4019,0;-12.5,4.4019,0;-10.5,4.4019,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-12.366,-6.0981,0;-9,-3.4641,0;-12.366,-20.0981,0;-2,-3.4641,0;-12.366,-7.0981,0;-8,-3.4641,0;-12.366,-19.0981,0;-3,-3.4641,0;-12.366,-8.0981,0;-7,-3.4641,0;-12.366,-18.0981,0;-4,-3.4641,0;-12.366,-9.0981,0;-6,-3.4641,0;-12.366,-17.0981,0;-5,-3.4641,0;-12.366,-10.0981,0;-12.366,-16.0981,0;-12.366,-11.0981,0;-12.366,-15.0981,0;-12.366,-12.0981,0;-12.366,-14.0981,0;-12.366,-13.0981,0;-11.5,3.4019,0;-11.5,2.4019,0;-11.5,-3.5981,0;-11.5,-1.5981,0;-11.5,-2.5981,0;-11.5,4.4019,0;-10.5,.4019,0;-13.2321,-4.5981,0;-10.5,-4.3301,0;-12.5,.4019,0;-11.5,-4.5981,0;-10.5,-2.5981,0;-11.5,1.4019,0;-11.5,-.5981,0;-11.5,.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.866,-21.0981,0;-11.866,-21.0981,0;-12.366,-21.5981,0;-11,5.4019,0;-12,5.4019,0;-11.5,5.9019,0;-12.5,4.9019,0;-12.5,3.9019,0;-13,4.4019,0;-10.5,3.9019,0;-10.5,4.9019,0;-10,4.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-3.9641,0;-1,-2.9641,0;-12.866,-6.0981,0;-11.866,-6.0981,0;-9,-2.9641,0;-9,-3.9641,0;-11.866,-20.0981,0;-12.866,-20.0981,0;-2,-3.9641,0;-2,-2.9641,0;-12.866,-7.0981,0;-11.866,-7.0981,0;-8,-2.9641,0;-8,-3.9641,0;-11.866,-19.0981,0;-12.866,-19.0981,0;-3,-3.9641,0;-3,-2.9641,0;-12.866,-8.0981,0;-11.866,-8.0981,0;-7,-2.9641,0;-7,-3.9641,0;-11.866,-18.0981,0;-12.866,-18.0981,0;-4,-3.9641,0;-4,-2.9641,0;-12.866,-9.0981,0;-11.866,-9.0981,0;-6,-2.9641,0;-6,-3.9641,0;-11.866,-17.0981,0;-12.866,-17.0981,0;-5,-3.9641,0;-5,-2.9641,0;-12.866,-10.0981,0;-11.866,-10.0981,0;-11.866,-16.0981,0;-12.866,-16.0981,0;-12.866,-11.0981,0;-11.866,-11.0981,0;-11.866,-15.0981,0;-12.866,-15.0981,0;-12.866,-12.0981,0;-11.866,-12.0981,0;-11.866,-14.0981,0;-12.866,-14.0981,0;-12.866,-13.0981,0;-11.866,-13.0981,0;-11,3.4019,0;-12,3.4019,0;-12,2.4019,0;-11,2.4019,0;-12,-3.5981,0;-11,-3.5981,0;-11,-1.5981,0;-12,-1.5981,0;-12,-2.5981,0;
DuplicatesChEBI181677_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181677_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181677_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181677_s0.sdf