CompChem-Database: details for selected entry

ChEBI186419_s0 (100955)

FormulaC45H83O10P
MW815.12
InChIKeyIPCDIDJTISNOLB-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds138
Rotat_Bonds47
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.94
logP11.9495
PSA158.63
MR233.896
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-616.75491
PM7_Total_Energy_ev-9781.84336
PM7_Electronic_Energy_ev-124866.6391
PM7_Dipole_Debye7.07665
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.829
PM7_LUMO_Energy_ev-0.281
PM7_COSMO_Area_square_ang825.61
PM7_COSMO_Volue_cubic_ang1165.53
PM7_Electron_Affinity_ev0.281
PM7_Ionization_Energy_ev9.829
PM7_Energy_Gap_ev9.548
PM7_Global_Hardness_ev4.774
PM7_Global_Softness_ev0.20946795140343527
PM7_Chemical_Potential_ev-5.055
PM7_Electronigativity_ev5.055
PM7_Back_Donation_Energy_ev-1.1935
PM7_Electrophilicity_ev2.6762698994553835
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] henicosanoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,42-43,46-47H,3-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,42-43,46-47H,3-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,50,51)/b14-12-,22-18-,28-26-/t42-,43+/m0/s1
AuxInfo1/1/N:10,9,18,17,24,23,26,20,28,14,30,6,32,4,34,12,36,2,38,39,37,1,35,11,33,3,31,5,29,13,27,19,25,21,22,15,16,40,42,41,43,44,45,7,8,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:10,9,18,17,24,23,26,20,28,14,30,6,32,4,34,12,36,2,38,39,37,1,35,11,33,3,31,5,29,13,27,19,25,21,22,15,16,40,42,41,43,44,45,7,8,49,50,46,47,51,48,52,54,55,53,56/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d7;d8;;s40;s44;;s7s41;s8s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s5;s6;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;s45;s49;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2.866,28.4282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2.866,27.4282,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2.866,26.4282,0;-2.866,11.4282,0;-2.866,25.4282,0;-2.866,12.4282,0;-2.866,24.4282,0;-2.866,13.4282,0;-2.866,23.4282,0;-2.866,14.4282,0;-2.866,22.4282,0;-2.866,15.4282,0;-2.866,21.4282,0;-2.866,16.4282,0;-2.866,20.4282,0;-2.866,17.4282,0;-2.866,19.4282,0;-2.866,18.4282,0;1,10.9282,0;-3,6.9282,0;1,8.9282,0;-1,6.9282,0;1,9.9282,0;-2,6.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,11.9282,0;2,9.9282,0;1,5.9282,0;-4,6.9282,0;-2,7.9282,0;1,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-3.366,28.4282,0;-2.366,28.4282,0;-2.866,28.9282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-2.366,27.4282,0;-3.366,27.4282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-2.366,26.4282,0;-3.366,26.4282,0;-3.366,11.4282,0;-2.366,11.4282,0;-2.366,25.4282,0;-3.366,25.4282,0;-3.366,12.4282,0;-2.366,12.4282,0;-2.366,24.4282,0;-3.366,24.4282,0;-3.366,13.4282,0;-2.366,13.4282,0;-2.366,23.4282,0;-3.366,23.4282,0;-3.366,14.4282,0;-2.366,14.4282,0;-2.366,22.4282,0;-3.366,22.4282,0;-3.366,15.4282,0;-2.366,15.4282,0;-2.366,21.4282,0;-3.366,21.4282,0;-3.366,16.4282,0;-2.366,16.4282,0;-2.366,20.4282,0;-3.366,20.4282,0;-3.366,17.4282,0;-2.366,17.4282,0;-2.366,19.4282,0;-3.366,19.4282,0;-3.366,18.4282,0;-2.366,18.4282,0;.5,10.9282,0;1.5,10.9282,0;-3,6.4282,0;-3,7.4282,0;1.5,8.9282,0;.5,8.9282,0;-1,7.4282,0;-1,6.4282,0;.5,9.9282,0;-2,6.4282,0;.567,12.1782,0;2.25,10.3612,0;1.433,5.6782,0;
DuplicatesChEBI186419_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186419_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186419_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186419_s0.sdf