CompChem-Database: details for selected entry

ChEBI190154_s0 (104234)

FormulaC48H86NO7P
MW820.18
InChIKeyKUHMJRMPHBRAMY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds143
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.62
logP13.8416
PSA101.1
MR246.746
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-385.04203
PM7_Total_Energy_ev-9487.00828
PM7_Electronic_Energy_ev-127126.34361
PM7_Dipole_Debye18.87362
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.152
PM7_LUMO_Energy_ev-0.957
PM7_COSMO_Area_square_ang806.19
PM7_COSMO_Volue_cubic_ang1212.13
PM7_Electron_Affinity_ev0.957
PM7_Ionization_Energy_ev8.152
PM7_Energy_Gap_ev7.195
PM7_Global_Hardness_ev3.5975
PM7_Global_Softness_ev0.27797081306462823
PM7_Chemical_Potential_ev-4.5545
PM7_Electronigativity_ev4.5545
PM7_Back_Donation_Energy_ev-0.899375
PM7_Electrophilicity_ev2.883039645587213
OPENEYE_Name[(2~{S})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCC/C=CCCCCCCCC/C=COC[C@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3
InChI_3D1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,29,31,40,43,47H,6-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,26-25-,31-29-,43-40-/t47-/m0/s1
AuxInfo1/0/N:14,15,16,17,18,28,29,36,37,30,39,22,32,7,24,5,9,20,10,3,25,1,33,19,2,4,21,40,6,42,8,43,23,41,31,34,38,26,35,11,27,44,12,45,46,47,48,13,49,51,50,52,53,55,56,54,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;w11;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s13;s14;s15;s22;s23;s24;s25;s26;s27;s28s30;s29;s31s35;s32s37;s33;s34;s40;s41s42;;s44;;;s46s47;s16s17s18s44;;d13;;s12s46;s13s48;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;s46;s47;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;18.1603,9.866,0;18.1603,8.866,0;10.366,4.366,0;10.366,3.366,0;8,1.7321,0;-.5,-6.0622,0;12.9641,12.866,0;9.5,-7.134,0;10.5,-6.134,0;8.5,-6.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;17.2942,10.366,0;17.2942,8.366,0;11.232,4.866,0;7,1.7321,0;-1,-5.1962,0;13.8301,12.366,0;-2,-3.4641,0;4,1.7321,0;16.4282,10.866,0;16.4282,7.866,0;12.0981,5.366,0;6,1.7321,0;-1.5,-4.3301,0;14.6961,11.866,0;5,1.7321,0;15.5622,11.366,0;15.5622,7.366,0;12.9641,5.866,0;14.6961,6.866,0;13.8301,6.366,0;9.5,-5.134,0;9.5,-4.134,0;9.5,1.866,0;9.5,-.134,0;9.5,.866,0;9.5,-6.134,0;8.5,-2.134,0;8.5,2.5981,0;10.5,-2.134,0;9.5,2.866,0;8.5,.866,0;9.5,-3.134,0;9.5,-1.134,0;9.5,-2.134,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;18.5933,10.116,0;18.5933,8.616,0;9.933,4.616,0;10.799,3.116,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;12.7141,12.433,0;13.2141,13.299,0;12.5311,13.116,0;9,-7.134,0;10,-7.134,0;9.5,-7.634,0;10.5,-6.634,0;10.5,-5.634,0;11,-6.134,0;8.5,-5.634,0;8.5,-6.634,0;8,-6.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,1.2321,0;3,2.2321,0;17.0442,9.933,0;17.5442,10.799,0;17.0442,8.799,0;17.5442,7.933,0;11.482,4.433,0;10.982,5.299,0;7,2.2321,0;7,1.2321,0;-1.433,-5.4462,0;-.567,-4.9462,0;14.0801,12.799,0;13.5801,11.933,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,1.2321,0;4,2.2321,0;16.1782,10.433,0;16.6782,11.299,0;16.1782,8.299,0;16.6782,7.433,0;12.3481,4.933,0;11.8481,5.799,0;6,2.2321,0;6,1.2321,0;-1.933,-4.5801,0;-1.067,-4.0801,0;14.9461,12.299,0;14.4461,11.433,0;5,1.2321,0;5,2.2321,0;15.3122,10.933,0;15.8122,11.799,0;15.3122,7.799,0;15.8122,6.933,0;13.2141,5.433,0;12.7141,6.299,0;14.4461,7.299,0;14.9461,6.433,0;14.0801,5.933,0;13.5801,6.799,0;9,-5.134,0;10,-5.134,0;10,-4.134,0;9,-4.134,0;10,1.866,0;9,1.866,0;9,-.134,0;10,-.134,0;10,.866,0;
DuplicatesChEBI190154_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190154_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190154_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190154_s0.sdf