CompChem-Database: details for selected entry

ChEBI179135_s0 (95183)

FormulaC38H71O10P
MW718.95
InChIKeyASBLVQMJOKWONT-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds119
Rotat_Bonds41
Unbranched_Chain16
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.14
logP9.4428
PSA158.63
MR200.721
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-604.08755
PM7_Total_Energy_ev-8759.90403
PM7_Electronic_Energy_ev-106659.94774
PM7_Dipole_Debye6.44712
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.693
PM7_LUMO_Energy_ev-0.231
PM7_COSMO_Area_square_ang709.03
PM7_COSMO_Volue_cubic_ang1015.98
PM7_Electron_Affinity_ev0.231
PM7_Ionization_Energy_ev9.693
PM7_Energy_Gap_ev9.462
PM7_Global_Hardness_ev4.731
PM7_Global_Softness_ev0.2113718030014796
PM7_Chemical_Potential_ev-4.962
PM7_Electronigativity_ev4.962
PM7_Back_Donation_Energy_ev-1.18275
PM7_Electrophilicity_ev2.602139505389981
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C38H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,35-36,39-40H,3-8,10,12-14,16,18-34H2,1-2H3,(H,43,44)/f/h43H
InChI_3D1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,35-36,39-40H,3-8,10,12-14,16,18-34H2,1-2H3,(H,43,44)/b11-9-,17-15-/t35-,36+/m0/s1
AuxInfo1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,31,2,32,4,11,30,17,28,21,26,25,22,23,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,41,44,45,47,48,46,49/E:(43,44)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,31,2,32,4,11,30,17,28,21,26,25,22,23,18,19,12,13,33,35,34,36,37,38,5,6,42,43,39,40,44,41,45,47,48,46,49/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30s31;;;;;s33s35;s34s36;d5;d6;;s33;s37;;s5s34;s6s38;s35;s36;d41s44s47s48;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;s38;s42;s43;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-6,8.6603,0;1.5,-4.3301,0;-8.5981,23.8923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-8.5981,10.8923,0;-5.5,7.7942,0;1,-3.4641,0;-8.5981,22.8923,0;.5,-2.5981,0;-3,3.4641,0;-8.5981,11.8923,0;-5,6.9282,0;-8.5981,21.8923,0;-3.5,4.3301,0;-8.5981,12.8923,0;-4.5,6.0622,0;-8.5981,20.8923,0;-4,5.1962,0;-8.5981,13.8923,0;-8.5981,19.8923,0;-8.5981,14.8923,0;-8.5981,18.8923,0;-8.5981,15.8923,0;-8.5981,17.8923,0;-8.5981,16.8923,0;-1.4019,8.4282,0;-6.866,9.8923,0;-2.4019,10.1603,0;-5.134,10.8923,0;-1.9019,9.2942,0;-6,10.3923,0;-9.4641,9.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-.9019,7.5622,0;-1.0359,9.7942,0;-3.9019,12.7583,0;-7.732,9.3923,0;-5.5,9.5263,0;-2.9019,11.0263,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-9.0981,23.8923,0;-8.0981,23.8923,0;-8.5981,24.3923,0;-.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;-9.0981,10.8923,0;-8.0981,10.8923,0;-5.933,7.5442,0;-5.067,8.0442,0;1.433,-3.2141,0;.567,-3.7141,0;-8.0981,22.8923,0;-9.0981,22.8923,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,3.7141,0;-3.433,3.2141,0;-9.0981,11.8923,0;-8.0981,11.8923,0;-5.433,6.6782,0;-4.567,7.1782,0;-8.0981,21.8923,0;-9.0981,21.8923,0;-3.067,4.5801,0;-3.933,4.0801,0;-9.0981,12.8923,0;-8.0981,12.8923,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.0981,20.8923,0;-9.0981,20.8923,0;-3.567,5.4462,0;-4.433,4.9462,0;-9.0981,13.8923,0;-8.0981,13.8923,0;-8.0981,19.8923,0;-9.0981,19.8923,0;-9.0981,14.8923,0;-8.0981,14.8923,0;-8.0981,18.8923,0;-9.0981,18.8923,0;-9.0981,15.8923,0;-8.0981,15.8923,0;-8.0981,17.8923,0;-9.0981,17.8923,0;-9.0981,16.8923,0;-8.0981,16.8923,0;-1.8349,8.1782,0;-.9689,8.6782,0;-7.116,10.3253,0;-6.616,9.4593,0;-1.9689,10.4103,0;-2.8349,9.9103,0;-4.884,10.4593,0;-5.384,11.3253,0;-2.3349,9.0442,0;-6.25,10.8253,0;-1.1519,7.1292,0;-.6029,9.5442,0;-3.6519,13.1913,0;
DuplicatesChEBI179135_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179135_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179135_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179135_s0.sdf