CompChem-Database: details for selected entry

ChEBI185797_s0 (100388)

FormulaC46H87O10P
MW831.16
InChIKeyCLRKKXIADVVHLH-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds143
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
XLogP14.09
logP12.5636
PSA158.63
MR239.177
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-650.30554
PM7_Total_Energy_ev-9959.44149
PM7_Electronic_Energy_ev-141955.84484
PM7_Dipole_Debye3.98493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.545
PM7_LUMO_Energy_ev-0.615
PM7_COSMO_Area_square_ang742.52
PM7_COSMO_Volue_cubic_ang1201.9
PM7_Electron_Affinity_ev0.615
PM7_Ionization_Energy_ev9.545
PM7_Energy_Gap_ev8.93
PM7_Global_Hardness_ev4.465
PM7_Global_Softness_ev0.22396416573348266
PM7_Chemical_Potential_ev-5.08
PM7_Electronigativity_ev5.08
PM7_Back_Donation_Energy_ev-1.11625
PM7_Electrophilicity_ev2.8898544232922734
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-ethyl] icosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=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)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44,47-48H,3-10,12,14-16,18,20-42H2,1-2H3,(H,51,52)/f/h51H
InChI_3D1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44,47-48H,3-10,12,14-16,18,20-42H2,1-2H3,(H,51,52)/b13-11-,19-17-/t43-,44+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,36,2,38,4,40,11,39,17,37,22,35,26,33,30,31,27,28,23,24,18,19,12,13,41,43,42,44,45,46,5,6,50,51,47,48,49,52,53,55,56,54,57/E:(51,52)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,36,2,38,4,40,11,39,17,37,22,35,26,33,30,31,27,28,23,24,18,19,12,13,41,43,42,44,45,46,5,6,50,51,47,48,52,49,53,55,56,54,57/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s27;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;;s41s43;s42s44;d5;d6;;s41;s45;;s5s42;s6s46;s43;s44;d49s52s55s56;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;s44;s45;s46;s50;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7,10.3923,0;-5.366,12.7583,0;2,-5.1962,0;-5.366,31.7583,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-6.5,9.5263,0;-5.366,13.7583,0;1.5,-4.3301,0;-5.366,30.7583,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;-5.366,14.7583,0;1,-3.4641,0;-5.366,29.7583,0;-3.5,4.3301,0;-5.5,7.7942,0;-5.366,15.7583,0;-5.366,28.7583,0;-4,5.1962,0;-5,6.9282,0;-5.366,16.7583,0;-5.366,27.7583,0;-4.5,6.0622,0;-5.366,17.7583,0;-5.366,26.7583,0;-5.366,18.7583,0;-5.366,25.7583,0;-5.366,19.7583,0;-5.366,24.7583,0;-5.366,20.7583,0;-5.366,23.7583,0;-5.366,21.7583,0;-5.366,22.7583,0;-1.5,15.2583,0;-5.5,11.2583,0;-1.5,13.2583,0;-3.5,11.2583,0;-1.5,14.2583,0;-4.5,11.2583,0;-8,10.3923,0;-6.2321,12.2583,0;-.5,11.2583,0;-1.5,16.2583,0;-.5,14.2583,0;-1.5,10.2583,0;-6.5,11.2583,0;-4.5,12.2583,0;-1.5,12.2583,0;-2.5,11.2583,0;-1.5,11.2583,0;.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;-5.866,31.7583,0;-4.866,31.7583,0;-5.366,32.2583,0;-.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;-6.933,9.2763,0;-6.067,9.7763,0;-5.866,13.7583,0;-4.866,13.7583,0;1.933,-4.0801,0;1.067,-4.5801,0;-4.866,30.7583,0;-5.866,30.7583,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.866,14.7583,0;-4.866,14.7583,0;1.433,-3.2141,0;.567,-3.7141,0;-4.866,29.7583,0;-5.866,29.7583,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-5.866,15.7583,0;-4.866,15.7583,0;-4.866,28.7583,0;-5.866,28.7583,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-5.866,16.7583,0;-4.866,16.7583,0;-4.866,27.7583,0;-5.866,27.7583,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.866,17.7583,0;-4.866,17.7583,0;-4.866,26.7583,0;-5.866,26.7583,0;-5.866,18.7583,0;-4.866,18.7583,0;-4.866,25.7583,0;-5.866,25.7583,0;-5.866,19.7583,0;-4.866,19.7583,0;-4.866,24.7583,0;-5.866,24.7583,0;-5.866,20.7583,0;-4.866,20.7583,0;-4.866,23.7583,0;-5.866,23.7583,0;-5.866,21.7583,0;-4.866,21.7583,0;-4.866,22.7583,0;-5.866,22.7583,0;-2,15.2583,0;-1,15.2583,0;-5.5,10.7583,0;-5.5,11.7583,0;-1,13.2583,0;-2,13.2583,0;-3.5,11.7583,0;-3.5,10.7583,0;-2,14.2583,0;-4.5,10.7583,0;-1.933,16.5083,0;-.25,14.6913,0;-1.067,10.0083,0;
DuplicatesChEBI185797_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185797_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185797_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185797_s0.sdf