CompChem-Database: details for selected entry

ChEBI187703_s0 (102109)

FormulaC45H85O10P
MW817.13
InChIKeyHTPRIWOSFUXUPS-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.6
logP12.1735
PSA158.63
MR234.37
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-641.61228
PM7_Total_Energy_ev-9809.83349
PM7_Electronic_Energy_ev-119833.61621
PM7_Dipole_Debye2.63969
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.493
PM7_LUMO_Energy_ev-0.652
PM7_COSMO_Area_square_ang873.83
PM7_COSMO_Volue_cubic_ang1168.24
PM7_Electron_Affinity_ev0.652
PM7_Ionization_Energy_ev9.493
PM7_Energy_Gap_ev8.841
PM7_Global_Hardness_ev4.4205
PM7_Global_Softness_ev0.22621875353466803
PM7_Chemical_Potential_ev-5.0725
PM7_Electronigativity_ev5.0725
PM7_Back_Donation_Energy_ev-1.105125
PM7_Electrophilicity_ev2.910333248501301
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-ethyl] docosanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,42-43,46-47H,3-9,11,13-15,17,19-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,42-43,46-47H,3-9,11,13-15,17,19-41H2,1-2H3,(H,50,51)/b12-10-,18-16-/t42-,43+/m0/s1
AuxInfo1/1/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,39,38,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,39,38,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,51,48,52,54,55,53,56/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d5;d6;;s40;s44;;s5s41;s6s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;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:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-4.366,11.0263,0;1.5,-4.3301,0;-4.366,32.0263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;-4.366,12.0263,0;1,-3.4641,0;-4.366,31.0263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;-4.366,13.0263,0;-4.366,30.0263,0;-3.5,4.3301,0;-4.5,6.0622,0;-4.366,14.0263,0;-4.366,29.0263,0;-4,5.1962,0;-4.366,15.0263,0;-4.366,28.0263,0;-4.366,16.0263,0;-4.366,27.0263,0;-4.366,17.0263,0;-4.366,26.0263,0;-4.366,18.0263,0;-4.366,25.0263,0;-4.366,19.0263,0;-4.366,24.0263,0;-4.366,20.0263,0;-4.366,23.0263,0;-4.366,21.0263,0;-4.366,22.0263,0;-.5,13.5263,0;-4.5,9.5263,0;-.5,11.5263,0;-2.5,9.5263,0;-.5,12.5263,0;-3.5,9.5263,0;-7,8.6603,0;-5.2321,10.5263,0;.5,9.5263,0;-.5,14.5263,0;.5,12.5263,0;-.5,8.5263,0;-5.5,9.5263,0;-3.5,10.5263,0;-.5,10.5263,0;-1.5,9.5263,0;-.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-4.866,32.0263,0;-3.866,32.0263,0;-4.366,32.5263,0;-.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;-5.933,7.5442,0;-5.067,8.0442,0;-4.866,12.0263,0;-3.866,12.0263,0;1.433,-3.2141,0;.567,-3.7141,0;-3.866,31.0263,0;-4.866,31.0263,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.866,13.0263,0;-3.866,13.0263,0;-3.866,30.0263,0;-4.866,30.0263,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-4.866,14.0263,0;-3.866,14.0263,0;-3.866,29.0263,0;-4.866,29.0263,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.866,15.0263,0;-3.866,15.0263,0;-3.866,28.0263,0;-4.866,28.0263,0;-4.866,16.0263,0;-3.866,16.0263,0;-3.866,27.0263,0;-4.866,27.0263,0;-4.866,17.0263,0;-3.866,17.0263,0;-3.866,26.0263,0;-4.866,26.0263,0;-4.866,18.0263,0;-3.866,18.0263,0;-3.866,25.0263,0;-4.866,25.0263,0;-4.866,19.0263,0;-3.866,19.0263,0;-3.866,24.0263,0;-4.866,24.0263,0;-4.866,20.0263,0;-3.866,20.0263,0;-3.866,23.0263,0;-4.866,23.0263,0;-4.866,21.0263,0;-3.866,21.0263,0;-3.866,22.0263,0;-4.866,22.0263,0;-1,13.5263,0;0,13.5263,0;-4.5,9.0263,0;-4.5,10.0263,0;0,11.5263,0;-1,11.5263,0;-2.5,10.0263,0;-2.5,9.0263,0;-1,12.5263,0;-3.5,9.0263,0;-.933,14.7763,0;.75,12.9593,0;-.067,8.2763,0;
DuplicatesChEBI187703_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187703_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187703_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187703_s0.sdf