CompChem-Database: details for selected entry

ChEBI186081_s0 (100644)

FormulaC45H85O10P
MW817.13
InChIKeyKUFPRCTVHWBJHF-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds48
Unbranched_Chain20
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-642.71804
PM7_Total_Energy_ev-9809.51008
PM7_Electronic_Energy_ev-131278.24923
PM7_Dipole_Debye5.66781
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.563
PM7_LUMO_Energy_ev-0.531
PM7_COSMO_Area_square_ang774.11
PM7_COSMO_Volue_cubic_ang1111.19
PM7_Electron_Affinity_ev0.531
PM7_Ionization_Energy_ev9.563
PM7_Energy_Gap_ev9.032
PM7_Global_Hardness_ev4.516
PM7_Global_Softness_ev0.22143489813994685
PM7_Chemical_Potential_ev-5.047
PM7_Electronigativity_ev5.047
PM7_Back_Donation_Energy_ev-1.129
PM7_Electrophilicity_ev2.8202180026572186
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] henicosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=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)CCCCCCC/C=CC/C=CCCCCC
InChI1/C45H85O10P/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/h12,14,18,22,42-43,46-47H,3-11,13,15-17,19-21,23-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H85O10P/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/h12,14,18,22,42-43,46-47H,3-11,13,15-17,19-21,23-41H2,1-2H3,(H,50,51)/b14-12-,22-18-/t42-,43+/m0/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,39,37,4,35,11,33,17,31,22,29,26,27,23,24,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,39,37,4,35,11,33,17,31,22,29,26,27,23,24,18,19,12,13,40,42,41,43,44,45,5,6,49,50,46,47,51,48,52,54,55,53,56/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s23;s24;s25;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;2,-5.1962,0;-4.366,31.0263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;-4.366,12.0263,0;1.5,-4.3301,0;-4.366,30.0263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;-4.366,13.0263,0;1,-3.4641,0;-4.366,29.0263,0;-3.5,4.3301,0;-4.5,6.0622,0;-4.366,14.0263,0;-4.366,28.0263,0;-4,5.1962,0;-4.366,15.0263,0;-4.366,27.0263,0;-4.366,16.0263,0;-4.366,26.0263,0;-4.366,17.0263,0;-4.366,25.0263,0;-4.366,18.0263,0;-4.366,24.0263,0;-4.366,19.0263,0;-4.366,23.0263,0;-4.366,20.0263,0;-4.366,22.0263,0;-4.366,21.0263,0;-.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;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-4.866,31.0263,0;-3.866,31.0263,0;-4.366,31.5263,0;-.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;1.933,-4.0801,0;1.067,-4.5801,0;-3.866,30.0263,0;-4.866,30.0263,0;.067,-2.8481,0;.933,-2.3481,0;-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;1.433,-3.2141,0;.567,-3.7141,0;-3.866,29.0263,0;-4.866,29.0263,0;-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;-3.866,28.0263,0;-4.866,28.0263,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.866,15.0263,0;-3.866,15.0263,0;-3.866,27.0263,0;-4.866,27.0263,0;-4.866,16.0263,0;-3.866,16.0263,0;-3.866,26.0263,0;-4.866,26.0263,0;-4.866,17.0263,0;-3.866,17.0263,0;-3.866,25.0263,0;-4.866,25.0263,0;-4.866,18.0263,0;-3.866,18.0263,0;-3.866,24.0263,0;-4.866,24.0263,0;-4.866,19.0263,0;-3.866,19.0263,0;-3.866,23.0263,0;-4.866,23.0263,0;-4.866,20.0263,0;-3.866,20.0263,0;-3.866,22.0263,0;-4.866,22.0263,0;-4.866,21.0263,0;-3.866,21.0263,0;-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;
DuplicatesChEBI186081_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186081_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186081_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186081_s0.sdf