CompChem-Database: details for selected entry

ChEBI178739 (94834)

FormulaC39H75O8P
MW702.99
InChIKeyOTWBRCVHEBHDMX-DBVKRTKPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds122
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.56
logP11.8497
PSA129.17
MR203.755
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-568.10291
PM7_Total_Energy_ev-8347.89637
PM7_Electronic_Energy_ev-98928.43772
PM7_Dipole_Debye3.91999
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.622
PM7_LUMO_Energy_ev-0.346
PM7_COSMO_Area_square_ang754.06
PM7_COSMO_Volue_cubic_ang994.89
PM7_Electron_Affinity_ev0.346
PM7_Ionization_Energy_ev9.622
PM7_Energy_Gap_ev9.276
PM7_Global_Hardness_ev4.638
PM7_Global_Softness_ev0.21561017680034497
PM7_Chemical_Potential_ev-4.984
PM7_Electronigativity_ev4.984
PM7_Back_Donation_Energy_ev-1.1595
PM7_Electrophilicity_ev2.677905993962915
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-phosphonooxy-propyl] (~{Z})-nonadec-9-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,37H,3-18,21-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h19-20,37H,3-18,21-36H2,1-2H3,(H2,42,43,44)/b20-19-/t37-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,36,2,1,34,7,13,32,19,30,25,27,21,22,15,16,9,10,37,38,39,3,4,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,36,2,1,34,7,13,32,19,30,25,27,21,22,15,16,9,10,37,38,39,3,4,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34s35;;;s37s38;d3;d4;;;;s3s37;s4s39;s38;d42s43s44s47;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;s43;s44;/rC:;-.5,-.866,0;-4,6.9282,0;-2.366,9.2942,0;4,-8.6603,0;-2.366,25.2942,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;-2.366,10.2942,0;3.5,-7.7942,0;-2.366,24.2942,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;-2.366,11.2942,0;3,-6.9282,0;-2.366,23.2942,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;-2.366,12.2942,0;2.5,-6.0622,0;-2.366,22.2942,0;-2,3.4641,0;1.5,-4.3301,0;-2.366,13.2942,0;2,-5.1962,0;-2.366,21.2942,0;-2.366,14.2942,0;-2.366,20.2942,0;-2.366,15.2942,0;-2.366,19.2942,0;-2.366,16.2942,0;-2.366,18.2942,0;-2.366,17.2942,0;-2.5,7.7942,0;-.5,7.7942,0;-1.5,7.7942,0;-5,6.9282,0;-3.2321,8.7942,0;2.5,7.7942,0;1.5,6.7942,0;1.5,8.7942,0;-3.5,7.7942,0;-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;-2.866,25.2942,0;-1.866,25.2942,0;-2.366,25.7942,0;-.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;-1.866,24.2942,0;-2.866,24.2942,0;-.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;-1.866,23.2942,0;-2.866,23.2942,0;-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;-1.866,22.2942,0;-2.866,22.2942,0;-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;-1.866,21.2942,0;-2.866,21.2942,0;-2.866,14.2942,0;-1.866,14.2942,0;-1.866,20.2942,0;-2.866,20.2942,0;-2.866,15.2942,0;-1.866,15.2942,0;-1.866,19.2942,0;-2.866,19.2942,0;-2.866,16.2942,0;-1.866,16.2942,0;-1.866,18.2942,0;-2.866,18.2942,0;-2.866,17.2942,0;-1.866,17.2942,0;-2.5,7.2942,0;-2.5,8.2942,0;-.5,8.2942,0;-.5,7.2942,0;-1.5,7.2942,0;1.933,6.5442,0;1.067,9.0442,0;
DuplicatesChEBI178739
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178739.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178739.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178739.sdf