CompChem-Database: details for selected entry

ChEBI186520_s0 (101041)

FormulaC45H87O10P
MW819.15
InChIKeyRSFRMUCVPCCCCH-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds142
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP14.25
logP12.3975
PSA158.63
MR234.844
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-669.80852
PM7_Total_Energy_ev-9837.40368
PM7_Electronic_Energy_ev-136259.84666
PM7_Dipole_Debye2.47543
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.589
PM7_LUMO_Energy_ev-0.647
PM7_COSMO_Area_square_ang793.88
PM7_COSMO_Volue_cubic_ang1176.59
PM7_Electron_Affinity_ev0.647
PM7_Ionization_Energy_ev9.589
PM7_Energy_Gap_ev8.942
PM7_Global_Hardness_ev4.471
PM7_Global_Softness_ev0.22366360993066428
PM7_Chemical_Potential_ev-5.118
PM7_Electronigativity_ev5.118
PM7_Back_Donation_Energy_ev-1.11775
PM7_Electrophilicity_ev2.9293138000447327
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] icosanoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,42-43,46-47H,3-19,21,23-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,42-43,46-47H,3-19,21,23-41H2,1-2H3,(H,50,51)/b22-20-/t42-,43+/m0/s1
AuxInfo1/1/N:6,5,12,11,18,17,24,23,29,28,31,26,33,20,35,14,37,8,39,2,38,1,36,7,34,13,32,19,30,25,27,21,22,15,16,9,10,40,42,41,43,44,45,3,4,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:6,5,12,11,18,17,24,23,29,28,31,26,33,20,35,14,37,8,39,2,38,1,36,7,34,13,32,19,30,25,27,21,22,15,16,9,10,40,42,41,43,44,45,3,4,49,50,46,47,51,48,52,54,55,53,56/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23s26;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;;s40s42;s41s43;d3;d4;;s40;s44;;s3s41;s4s45;s42;s43;d48s51s54s55;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,28.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,27.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,26.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,25.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,24.2942,0;-2.366,14.2942,0;-2.366,23.2942,0;-2.366,15.2942,0;-2.366,22.2942,0;-2.366,16.2942,0;-2.366,21.2942,0;-2.366,17.2942,0;-2.366,20.2942,0;-2.366,18.2942,0;-2.366,19.2942,0;1.5,11.7942,0;-2.5,7.7942,0;1.5,9.7942,0;-.5,7.7942,0;1.5,10.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,12.7942,0;2.5,10.7942,0;1.5,6.7942,0;-3.5,7.7942,0;-1.5,8.7942,0;1.5,8.7942,0;.5,7.7942,0;1.5,7.7942,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-2.866,28.2942,0;-1.866,28.2942,0;-2.366,28.7942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;-2.866,10.2942,0;-1.866,10.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.866,27.2942,0;-2.866,27.2942,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;-2.866,11.2942,0;-1.866,11.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.866,26.2942,0;-2.866,26.2942,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.866,12.2942,0;-1.866,12.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.866,25.2942,0;-2.866,25.2942,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.866,13.2942,0;-1.866,13.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.866,24.2942,0;-2.866,24.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,23.2942,0;-2.866,23.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,22.2942,0;-2.866,22.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,18.2942,0;-1.866,18.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;1,11.7942,0;2,11.7942,0;-2.5,7.2942,0;-2.5,8.2942,0;2,9.7942,0;1,9.7942,0;-.5,8.2942,0;-.5,7.2942,0;1,10.7942,0;-1.5,7.2942,0;1.067,13.0442,0;2.75,11.2272,0;1.933,6.5442,0;
DuplicatesChEBI186520_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186520_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186520_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186520_s0.sdf