CompChem-Database: details for selected entry

ChEBI190209_s0_p7 (104305)

FormulaC39H70NO8P
MW711.96
InChIKeyCRKRLIRLVPHMPG-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds119
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.28
logP9.6637
PSA145.81
MR206.221
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-456.45005
PM7_Total_Energy_ev-8462.4441
PM7_Electronic_Energy_ev-110119.3678
PM7_Dipole_Debye9.66824
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.263
PM7_LUMO_Energy_ev0.138
PM7_COSMO_Area_square_ang661.2
PM7_COSMO_Volue_cubic_ang1033.1
PM7_Electron_Affinity_ev-0.138
PM7_Ionization_Energy_ev9.263
PM7_Energy_Gap_ev9.401
PM7_Global_Hardness_ev4.7005
PM7_Global_Softness_ev0.21274332517817254
PM7_Chemical_Potential_ev-4.5625
PM7_Electronigativity_ev4.5625
PM7_Back_Donation_Energy_ev-1.175125
PM7_Electrophilicity_ev2.2142757419423464
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCC)CC=CCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI1/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/p+1/b7-5-,13-11-,16-14-,18-17-/t37-/m1/s1
AuxInfo1/1/N:11,12,15,21,5,27,3,29,13,23,1,17,2,7,14,8,4,6,18,16,22,24,28,30,33,34,31,32,25,26,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5s11;s6;s7;s8;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23s27;s24;s25;s26;s28s31;s30s32;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-13.5,-12.5981,0;-12.634,-12.0981,0;-11,-1.7321,0;-12.634,-4.0981,0;-1.5,4.3301,0;-13.5,-18.5981,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-13.5,-13.5981,0;-12.634,-11.0981,0;-10,-1.7321,0;-12.634,-5.0981,0;-13.5,-17.5981,0;-5,-1.7321,0;-13.5,-14.5981,0;-12.634,-10.0981,0;-9,-1.7321,0;-12.634,-6.0981,0;-13.5,-16.5981,0;-6,-1.7321,0;-13.5,-15.5981,0;-12.634,-9.0981,0;-8,-1.7321,0;-12.634,-7.0981,0;-7,-1.7321,0;-12.634,-8.0981,0;-19.5,-2.5981,0;-18.5,-2.5981,0;-12.5,-2.5981,0;-14.5,-2.5981,0;-13.5,-2.5981,0;-20.5,-2.5981,0;-11.5,-.866,0;-11.7679,-3.5981,0;-16.5,-3.5981,0;-16.5,-1.5981,0;-11.5,-2.5981,0;-13.5,-3.5981,0;-17.5,-2.5981,0;-15.5,-2.5981,0;-16.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-13.933,-12.3481,0;-12.201,-12.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-13,-18.5981,0;-14,-18.5981,0;-13.5,-19.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-13,-13.5981,0;-14,-13.5981,0;-13.134,-11.0981,0;-12.134,-11.0981,0;-10,-2.2321,0;-10,-1.2321,0;-12.134,-5.0981,0;-13.134,-5.0981,0;-14,-17.5981,0;-13,-17.5981,0;-5,-1.2321,0;-5,-2.2321,0;-13,-14.5981,0;-14,-14.5981,0;-13.134,-10.0981,0;-12.134,-10.0981,0;-9,-2.2321,0;-9,-1.2321,0;-12.134,-6.0981,0;-13.134,-6.0981,0;-14,-16.5981,0;-13,-16.5981,0;-6,-1.2321,0;-6,-2.2321,0;-13,-15.5981,0;-14,-15.5981,0;-13.134,-9.0981,0;-12.134,-9.0981,0;-8,-2.2321,0;-8,-1.2321,0;-12.134,-7.0981,0;-13.134,-7.0981,0;-7,-1.2321,0;-7,-2.2321,0;-13.134,-8.0981,0;-12.134,-8.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-13.5,-2.0981,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-21,-2.5981,0;
DuplicatesChEBI190209_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190209_s0_p7.sdf