CompChem-Database: details for selected entry

ChEBI187255 (101693)

FormulaC43H81O8P
MW757.08
InChIKeyHMFSRCBVVSBNOC-ZZNLRWNBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP14.88
logP13.1861
PSA129.17
MR222.509
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-565.86856
PM7_Total_Energy_ev-8920.11232
PM7_Electronic_Energy_ev-104311.91899
PM7_Dipole_Debye1.7522
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.588
PM7_LUMO_Energy_ev-0.414
PM7_COSMO_Area_square_ang821.97
PM7_COSMO_Volue_cubic_ang1089.54
PM7_Electron_Affinity_ev0.414
PM7_Ionization_Energy_ev9.588
PM7_Energy_Gap_ev9.174
PM7_Global_Hardness_ev4.587
PM7_Global_Softness_ev0.21800741225201656
PM7_Chemical_Potential_ev-5.001
PM7_Electronigativity_ev5.001
PM7_Back_Donation_Energy_ev-1.14675
PM7_Electrophilicity_ev2.7261827992151733
OPENEYE_Name[(1~{R})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] docosanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,41H,3-11,13,15-17,19-22,24-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,41H,3-11,13,15-17,19-22,24-40H2,1-2H3,(H2,46,47,48)/b14-12-,23-18-/t41-/m1/s1
AuxInfo1/1/N:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,40,39,37,4,35,11,33,17,31,22,29,26,27,23,24,18,19,12,13,41,42,43,5,6,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:8,7,15,14,21,20,25,16,28,10,30,3,32,1,34,9,36,2,38,40,39,37,4,35,11,33,17,31,22,29,26,27,23,24,18,19,12,13,41,42,43,5,6,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38s39;;;s41s42;d5;d6;;;;s5s41;s6s43;s42;d46s47s48s51;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;s47;s48;/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;-4.366,32.0263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;-4.366,12.0263,0;1.5,-4.3301,0;-4.366,31.0263,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;-4.366,13.0263,0;1,-3.4641,0;-4.366,30.0263,0;-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;-4.5,9.5263,0;-2.5,9.5263,0;-3.5,9.5263,0;-7,8.6603,0;-5.2321,10.5263,0;.5,9.5263,0;-.5,8.5263,0;-.5,10.5263,0;-5.5,9.5263,0;-3.5,10.5263,0;-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;-4.866,32.0263,0;-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;1.933,-4.0801,0;1.067,-4.5801,0;-3.866,31.0263,0;-4.866,31.0263,0;.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;-3.866,30.0263,0;-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;-4.5,9.0263,0;-4.5,10.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;-3.5,9.0263,0;-.067,8.2763,0;-.933,10.7763,0;
DuplicatesChEBI187255
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187255.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187255.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187255.sdf