CompChem-Database: details for selected entry

ChEBI34087_s0 (10661)

FormulaC37H72O11P2
MW754.92
InChIKeyKGPOTEGAEDLRDC-JLERERNINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds121
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers1
ONatoms11
HB_Donor3
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP13.38
logP11.1865
PSA185.51
MR205.051
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-744.78026
PM7_Total_Energy_ev-9125.52369
PM7_Electronic_Energy_ev-113919.97192
PM7_Dipole_Debye3.16962
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.491
PM7_LUMO_Energy_ev-1.316
PM7_COSMO_Area_square_ang702.62
PM7_COSMO_Volue_cubic_ang1040.17
PM7_Electron_Affinity_ev1.316
PM7_Ionization_Energy_ev9.491
PM7_Energy_Gap_ev8.175
PM7_Global_Hardness_ev4.0875
PM7_Global_Softness_ev0.24464831804281345
PM7_Chemical_Potential_ev-5.4035
PM7_Electronigativity_ev5.4035
PM7_Back_Donation_Energy_ev-1.021875
PM7_Electrophilicity_ev3.571597828746177
OPENEYE_Name[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy(phosphonooxy)phosphoryl]oxy-ethyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OP(=O)(O)O)O
InChI1/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/f/h40-41,43H
InChI_3D1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1
AuxInfo1/1/N:5,6,11,12,17,18,23,24,26,28,20,30,14,32,8,34,2,1,33,7,31,13,29,19,27,25,21,22,15,16,9,10,35,36,37,3,4,38,39,40,42,43,41,44,45,47,46,48,49,50/E:(40,41,42)(43,44)/F:5,6,11,12,17,18,23,24,26,28,20,30,14,32,8,34,2,1,33,7,31,13,29,19,27,25,21,22,15,16,9,10,35,36,37,3,4,38,39,42,43,40,44,41,45,47,46,48,49,50/E:(40,41)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s24;s27;s28;s29;s30;s31;s32s33;;;s35s36;d3;d4;;;;;;s3s35;s4s37;s36;;d40s42s43s48;d41s44s47s48;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;s42;s43;s44;/rC:;-.5,-.866,0;-2.9019,8.2942,0;-4,6.9282,0;-8.5,-.866,0;10.0885,15.7942,0;-.5,.866,0;-1.5,-.866,0;-2.0359,8.7942,0;-3.5,6.0622,0;-7.5,-.866,0;9.2224,15.2942,0;-1,1.7321,0;-2.5,-.866,0;-1.1699,9.2942,0;-3,5.1962,0;-6.5,-.866,0;8.3564,14.7942,0;-1.5,2.5981,0;-3.5,-.866,0;-.3038,9.7942,0;-2.5,4.3301,0;-5.5,-.866,0;7.4904,14.2942,0;-2,3.4641,0;-4.5,-.866,0;.5622,10.2942,0;6.6244,13.7942,0;1.4282,10.7942,0;5.7583,13.2942,0;2.2942,11.2942,0;4.8923,12.7942,0;3.1603,11.7942,0;4.0263,12.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-3.5,7.7942,0;-9.5981,8.8923,0;-7.5981,5.4282,0;-8.232,8.5263,0;-9.9641,7.5263,0;-8.9641,5.7942,0;-3.7679,8.7942,0;-5,6.9282,0;-7.232,6.7942,0;-8.5981,7.1603,0;-9.0981,8.0263,0;-8.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.3385,15.3612,0;9.8385,16.2272,0;10.5215,16.0442,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;8.9724,15.7272,0;9.4724,14.8612,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-.9199,8.8612,0;-1.4199,9.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.1064,15.2272,0;8.6064,14.3612,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-.0538,9.3612,0;-.5538,10.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.2404,14.7272,0;7.7404,13.8612,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;.8122,9.8612,0;.3122,10.7272,0;6.3744,14.2272,0;6.8744,13.3612,0;1.6782,10.3612,0;1.1782,11.2272,0;5.5083,13.7272,0;6.0083,12.8612,0;2.5442,10.8612,0;2.0442,11.7272,0;4.6423,13.2272,0;5.1423,12.3612,0;3.4103,11.3612,0;2.9103,12.2272,0;3.7763,12.7272,0;4.2763,11.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-8.232,9.0263,0;-9.9641,7.0263,0;-8.9641,5.2942,0;
DuplicatesChEBI34087_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34087_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34087_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34087_s0.sdf