CompChem-Database: details for selected entry

ChEBI186831_s0 (101317)

FormulaC46H83O10P
MW827.13
InChIKeyVVXSLBWGGVKSCN-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds139
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.78
logP12.1156
PSA158.63
MR238.229
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-591.42783
PM7_Total_Energy_ev-9904.10497
PM7_Electronic_Energy_ev-119996.51246
PM7_Dipole_Debye2.88198
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.484
PM7_LUMO_Energy_ev-0.431
PM7_COSMO_Area_square_ang889.85
PM7_COSMO_Volue_cubic_ang1143
PM7_Electron_Affinity_ev0.431
PM7_Ionization_Energy_ev9.484
PM7_Energy_Gap_ev9.053
PM7_Global_Hardness_ev4.5265
PM7_Global_Softness_ev0.22092124157737766
PM7_Chemical_Potential_ev-4.9575
PM7_Electronigativity_ev4.9575
PM7_Back_Donation_Energy_ev-1.131625
PM7_Electrophilicity_ev2.7147692753783277
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] docosanoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,43-44,47-48H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-42H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,43-44,47-48H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-42H2,1-2H3,(H,51,52)/b8-6-,14-12-,23-18-,30-28-/t43-,44+/m0/s1
AuxInfo1/1/N:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,40,39,37,4,35,33,15,31,6,29,8,27,17,25,21,22,23,18,19,41,43,42,44,45,46,9,10,50,51,47,48,49,52,53,55,56,54,57/E:(51,52)/F:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,40,39,37,4,35,33,15,31,6,29,8,27,17,25,21,22,23,18,19,41,43,42,44,45,46,9,10,50,51,47,48,52,49,53,55,56,54,57/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;;s41s43;s42s44;d9;d10;;s41;s45;;s9s42;s10s46;s43;s44;d49s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s46;s50;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,26.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,25.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,24.0981,0;9.366,8.0981,0;9.366,23.0981,0;9.366,9.0981,0;9.366,22.0981,0;9.366,10.0981,0;9.366,21.0981,0;9.366,11.0981,0;9.366,20.0981,0;9.366,12.0981,0;9.366,19.0981,0;9.366,13.0981,0;9.366,18.0981,0;9.366,14.0981,0;9.366,17.0981,0;9.366,15.0981,0;9.366,16.0981,0;4.5,-.4019,0;8.5,3.5981,0;6.5,-.4019,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;10.232,4.5981,0;7.5,4.3301,0;8.5,-1.4019,0;3.5,-.4019,0;5.5,-1.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,26.0981,0;8.866,26.0981,0;9.366,26.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,25.0981,0;9.866,25.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,24.0981,0;9.866,24.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,23.0981,0;9.866,23.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,22.0981,0;9.866,22.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,21.0981,0;9.866,21.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,20.0981,0;9.866,20.0981,0;9.866,12.0981,0;8.866,12.0981,0;8.866,19.0981,0;9.866,19.0981,0;9.866,13.0981,0;8.866,13.0981,0;8.866,18.0981,0;9.866,18.0981,0;9.866,14.0981,0;8.866,14.0981,0;8.866,17.0981,0;9.866,17.0981,0;9.866,15.0981,0;8.866,15.0981,0;8.866,16.0981,0;9.866,16.0981,0;4.5,.0981,0;4.5,-.9019,0;9,3.5981,0;8,3.5981,0;6.5,-.9019,0;6.5,.0981,0;8,1.5981,0;9,1.5981,0;5.5,.0981,0;9,2.5981,0;3.25,.0311,0;5.067,-1.6519,0;9.75,-.8349,0;
DuplicatesChEBI186831_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186831_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186831_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186831_s0.sdf