CompChem-Database: details for selected entry

ChEBI186328_s0_p0 (100870)

FormulaC45H81O10P
MW813.1
InChIKeyWQBVRVNOUCZMAW-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds136
Rotat_Bonds46
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.29
logP11.7255
PSA158.63
MR233.422
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-593.70705
PM7_Total_Energy_ev-9754.16775
PM7_Electronic_Energy_ev-124551.2402
PM7_Dipole_Debye6.83952
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.681
PM7_LUMO_Energy_ev-0.527
PM7_COSMO_Area_square_ang795.26
PM7_COSMO_Volue_cubic_ang1159.43
PM7_Electron_Affinity_ev0.527
PM7_Ionization_Energy_ev9.681
PM7_Energy_Gap_ev9.154
PM7_Global_Hardness_ev4.577
PM7_Global_Softness_ev0.2184837229626393
PM7_Chemical_Potential_ev-5.104
PM7_Electronigativity_ev5.104
PM7_Back_Donation_Energy_ev-1.14425
PM7_Electrophilicity_ev2.8458396329473454
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] henicosanoate
SMILESC(=CCC=CCC)CC=CCC=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=CC/C=CCC
InChI1/C45H81O10P/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/h6,8,12,14,18,22,26,28,42-43,46-47H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H81O10P/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/h6,8,12,14,18,22,26,28,42-43,46-47H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,50,51)/b8-6-,14-12-,22-18-,28-26-/t42-,43+/m0/s1
AuxInfo1/1/N:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,39,37,4,35,15,33,6,31,8,29,17,27,21,25,22,23,18,19,40,42,41,43,44,45,9,10,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,39,37,4,35,15,33,6,31,8,29,17,27,21,25,22,23,18,19,40,42,41,43,44,45,9,10,49,50,46,47,51,48,52,54,55,53,56/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d9;d10;;s40;s44;;s9s41;s10s45;s42;s43;d48s51s54s55;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;s45;s49;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-4.866,10.1603,0;-2,-3.4641,0;-4.866,30.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-4.866,11.1603,0;-4.866,29.1603,0;-5,5.1962,0;-5.5,6.0622,0;-4.866,12.1603,0;-4.866,28.1603,0;-4.866,13.1603,0;-4.866,27.1603,0;-4.866,14.1603,0;-4.866,26.1603,0;-4.866,15.1603,0;-4.866,25.1603,0;-4.866,16.1603,0;-4.866,24.1603,0;-4.866,17.1603,0;-4.866,23.1603,0;-4.866,18.1603,0;-4.866,22.1603,0;-4.866,19.1603,0;-4.866,21.1603,0;-4.866,20.1603,0;-1,12.6603,0;-5,8.6603,0;-1,10.6603,0;-3,8.6603,0;-1,11.6603,0;-4,8.6603,0;-7.5,7.7942,0;-5.7321,9.6603,0;0,8.6603,0;-1,13.6603,0;0,11.6603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-5.366,30.1603,0;-4.366,30.1603,0;-4.866,30.6603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-4.366,29.1603,0;-5.366,29.1603,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.366,12.1603,0;-4.366,12.1603,0;-4.366,28.1603,0;-5.366,28.1603,0;-5.366,13.1603,0;-4.366,13.1603,0;-4.366,27.1603,0;-5.366,27.1603,0;-5.366,14.1603,0;-4.366,14.1603,0;-4.366,26.1603,0;-5.366,26.1603,0;-5.366,15.1603,0;-4.366,15.1603,0;-4.366,25.1603,0;-5.366,25.1603,0;-5.366,16.1603,0;-4.366,16.1603,0;-4.366,24.1603,0;-5.366,24.1603,0;-5.366,17.1603,0;-4.366,17.1603,0;-4.366,23.1603,0;-5.366,23.1603,0;-5.366,18.1603,0;-4.366,18.1603,0;-4.366,22.1603,0;-5.366,22.1603,0;-5.366,19.1603,0;-4.366,19.1603,0;-4.366,21.1603,0;-5.366,21.1603,0;-5.366,20.1603,0;-4.366,20.1603,0;-1.5,12.6603,0;-.5,12.6603,0;-5,8.1603,0;-5,9.1603,0;-.5,10.6603,0;-1.5,10.6603,0;-3,9.1603,0;-3,8.1603,0;-1.5,11.6603,0;-4,8.1603,0;-1.433,13.9103,0;.25,12.0933,0;-.567,7.4103,0;
DuplicatesChEBI186328_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186328_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186328_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186328_s0_p0.sdf