CompChem-Database: details for selected entry

ChEBI191083_s0 (104944)

FormulaC46H80NO8P
MW806.11
InChIKeyYRLJTNIHJWGEKJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers2
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.44
logP11.8082
PSA121.33
MR237.82
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-393.1655
PM7_Total_Energy_ev-9454.56863
PM7_Electronic_Energy_ev-130091.19092
PM7_Dipole_Debye17.39735
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.327
PM7_LUMO_Energy_ev-0.773
PM7_COSMO_Area_square_ang778.4
PM7_COSMO_Volue_cubic_ang1088.53
PM7_Electron_Affinity_ev0.773
PM7_Ionization_Energy_ev8.327
PM7_Energy_Gap_ev7.554
PM7_Global_Hardness_ev3.777
PM7_Global_Softness_ev0.2647603918453799
PM7_Chemical_Potential_ev-4.55
PM7_Electronigativity_ev4.55
PM7_Back_Donation_Energy_ev-0.94425
PM7_Electrophilicity_ev2.740601006089489
OPENEYE_Name[(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(4~{Z},7~{Z},10~{Z},13~{Z},15~{Z},17~{S},19~{Z})-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC=CCC)O
Canonical_SMILESCCCCCCCCCCCCCC/C=COC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC=C/[C@H](C/C=CCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C46H80NO8P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-18-16-17-20-23-26-29-33-37-44(48)36-32-9-7-2/h9,17-18,20-21,26-27,29-30,32-33,35,37,40,44-45,48H,6-8,10-16,19,22-25,28,31,34,36,38-39,41-43H2,1-5H3
InChI_3D1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-18-16-17-20-23-26-29-33-37-44(48)36-32-9-7-2/h9,17-18,20-21,26-27,29-30,32-33,35,37,40,44-45,48H,6-8,10-16,19,22-25,28,31,34,36,38-39,41-43H2,1-5H3/p+1/b20-17-,21-18-,29-26-,30-27-,32-9-,37-33-,40-35-/t44-,45-/m0/s1
AuxInfo1/0/N:17,16,18,19,20,29,24,31,11,33,35,37,39,40,38,22,6,7,36,5,8,34,21,23,32,3,9,30,1,10,27,12,2,25,13,26,4,28,41,14,42,43,44,45,46,15,47,51,49,48,50,52,54,55,53,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;w13;;;;;;;s3s5;s6s7;s8s9;s11s16;s10;s12;s13;s15s25;s17;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s4s26;s43s44;s18s19s20s41;;d15;;s45;s14s43;s15s46;s42;s44;s48d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;s46;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-7.5,2.5981,0;-8,3.4641,0;-2.5,-4.3301,0;-1.5,-4.3301,0;-13.366,6.0981,0;-13.366,5.0981,0;-11,3.4641,0;-3.5,-2.5981,0;-25.4904,13.0981,0;-12.5,-5.4019,0;-13.5,-4.4019,0;-11.5,-4.4019,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-3,-3.4641,0;-9,3.4641,0;-1,-3.4641,0;-14.232,6.5981,0;-10,3.4641,0;-24.6244,12.5981,0;-15.0981,7.0981,0;-23.7583,12.0981,0;-15.9641,7.5981,0;-22.8923,11.5981,0;-16.8301,8.0981,0;-22.0263,11.0981,0;-17.6962,8.5981,0;-21.1603,10.5981,0;-18.5622,9.0981,0;-20.2942,10.0981,0;-19.4282,9.5981,0;-12.5,-3.4019,0;-12.5,-2.4019,0;-12.5,3.5981,0;-12.5,1.5981,0;-.5,-2.5981,0;-12.5,2.5981,0;-12.5,-4.4019,0;-11.5,-.4019,0;-11.5,4.3301,0;-13.5,-.4019,0;.366,-3.0981,0;-12.5,4.5981,0;-11.5,2.5981,0;-12.5,-1.4019,0;-12.5,.5981,0;-12.5,-.4019,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-7.75,2.1651,0;-7.75,3.8971,0;-2.75,-4.7631,0;-1.25,-4.7631,0;-12.933,6.3481,0;-13.799,4.8481,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-25.7404,12.6651,0;-25.2404,13.5311,0;-25.9234,13.3481,0;-12,-5.4019,0;-13,-5.4019,0;-12.5,-5.9019,0;-13.5,-4.9019,0;-13.5,-3.9019,0;-14,-4.4019,0;-11.5,-3.9019,0;-11.5,-4.9019,0;-11,-4.4019,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,3.0981,0;-6.5,2.0981,0;-2.567,-3.2141,0;-3.433,-3.7141,0;-9,2.9641,0;-9,3.9641,0;-1.433,-3.2141,0;-.567,-3.7141,0;-14.482,6.1651,0;-13.982,7.0311,0;-10,3.9641,0;-10,2.9641,0;-24.3744,13.0311,0;-24.8744,12.1651,0;-15.3481,6.6651,0;-14.8481,7.5311,0;-23.5083,12.5311,0;-24.0083,11.6651,0;-16.2141,7.1651,0;-15.7141,8.0311,0;-22.6423,12.0311,0;-23.1423,11.1651,0;-17.0801,7.6651,0;-16.5801,8.5311,0;-21.7763,11.5311,0;-22.2763,10.6651,0;-17.9462,8.1651,0;-17.4462,9.0311,0;-20.9103,11.0311,0;-21.4103,10.1651,0;-18.8122,8.6651,0;-18.3122,9.5311,0;-20.0442,10.5311,0;-20.5442,9.6651,0;-19.6782,9.1651,0;-19.1782,10.0311,0;-12,-3.4019,0;-13,-3.4019,0;-13,-2.4019,0;-12,-2.4019,0;-13,3.5981,0;-12,3.5981,0;-12,1.5981,0;-13,1.5981,0;-.933,-2.3481,0;-13,2.5981,0;.799,-2.8481,0;
DuplicatesChEBI191083_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191083_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191083_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191083_s0.sdf