CompChem-Database: details for selected entry

ChEBI184840_s0_p0 (99530)

FormulaC47H90NO8P
MW828.2
InChIKeyKSEPUTLMJDRARY-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds146
Rotat_Bonds47
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.09
logP13.772
PSA121.41
MR244.556
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-547.49078
PM7_Total_Energy_ev-9718.22866
PM7_Electronic_Energy_ev-119448.83421
PM7_Dipole_Debye3.65709
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.776
PM7_LUMO_Energy_ev-0.474
PM7_COSMO_Area_square_ang918.61
PM7_COSMO_Volue_cubic_ang1243.81
PM7_Electron_Affinity_ev0.474
PM7_Ionization_Energy_ev8.776
PM7_Energy_Gap_ev8.302
PM7_Global_Hardness_ev4.151
PM7_Global_Softness_ev0.2409058058299205
PM7_Chemical_Potential_ev-4.625
PM7_Electronigativity_ev4.625
PM7_Back_Donation_Energy_ev-1.03775
PM7_Electrophilicity_ev2.5765628764153217
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-9-enoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C47H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2/h16,18-20,45H,5-15,17,21-44H2,1-4H3,(H,51,52)/f/h51H
InChI_3D1S/C47H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2/h16,18-20,45H,5-15,17,21-44H2,1-4H3,(H,51,52)/b18-16-,20-19-/t45-/m0/s1
AuxInfo1/1/N:8,7,9,10,18,17,26,25,33,27,35,19,29,11,21,1,13,2,3,4,14,22,30,36,38,40,12,42,20,41,28,39,34,37,31,32,23,24,15,16,43,44,45,46,47,5,6,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:8,7,9,10,18,17,26,25,33,27,35,19,29,11,21,1,13,2,3,4,14,22,30,36,38,40,12,42,20,41,28,39,34,37,31,32,23,24,15,16,43,44,45,46,47,5,6,48,49,50,52,51,53,55,56,54,57/E:(3,4)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s25;s20;s21;s22;s23;s24;s26;s28s31;s29s33;s30;s32;s36;s37;s38;s39;s40s41;;s43;;;s45s46;s9s10s43;d5;d6;;;s5s45;s6s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s43;s44;s44;s45;s45;s46;s46;s47;s52;/rC:;-.5,-.866,0;-21.366,-7.366,0;-20.866,-6.5,0;-4.5,-4.866,0;-6.866,-6.5,0;-3,5.1962,0;-29.366,-7.366,0;-9.866,-9.5,0;-9.866,-11.2321,0;-.5,.866,0;-1.5,-.866,0;-22.366,-7.366,0;-19.866,-6.5,0;-4.5,-3.866,0;-7.866,-6.5,0;-2.5,4.3301,0;-28.366,-7.366,0;-1,1.7321,0;-2.5,-.866,0;-23.366,-7.366,0;-18.866,-6.5,0;-4.5,-2.866,0;-8.866,-6.5,0;-2,3.4641,0;-27.366,-7.366,0;-1.5,2.5981,0;-3.5,-.866,0;-24.366,-7.366,0;-17.866,-6.5,0;-4.5,-1.866,0;-9.866,-6.5,0;-26.366,-7.366,0;-4.5,-.866,0;-25.366,-7.366,0;-16.866,-6.5,0;-10.866,-6.5,0;-15.866,-6.5,0;-11.866,-6.5,0;-14.866,-6.5,0;-12.866,-6.5,0;-13.866,-6.5,0;-8.366,-10.366,0;-7.366,-10.366,0;-5.366,-6.366,0;-5.366,-8.366,0;-5.366,-7.366,0;-9.366,-10.366,0;-3.634,-5.366,0;-6.366,-5.634,0;-5.366,-11.366,0;-4.366,-10.366,0;-5.366,-5.366,0;-6.366,-7.366,0;-6.366,-10.366,0;-5.366,-9.366,0;-5.366,-10.366,0;.5,0,0;-.25,-1.299,0;-21.116,-7.799,0;-21.116,-6.067,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-29.366,-6.866,0;-29.366,-7.866,0;-29.866,-7.366,0;-9.433,-9.25,0;-10.299,-9.75,0;-10.116,-9.067,0;-10.299,-10.9821,0;-9.433,-11.4821,0;-10.116,-11.6651,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-22.366,-6.866,0;-22.366,-7.866,0;-19.866,-7,0;-19.866,-6,0;-4,-3.866,0;-5,-3.866,0;-7.866,-6,0;-7.866,-7,0;-2.933,4.0801,0;-2.067,4.5801,0;-28.366,-7.866,0;-28.366,-6.866,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-23.366,-6.866,0;-23.366,-7.866,0;-18.866,-7,0;-18.866,-6,0;-4,-2.866,0;-5,-2.866,0;-8.866,-6,0;-8.866,-7,0;-2.433,3.2141,0;-1.567,3.7141,0;-27.366,-7.866,0;-27.366,-6.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-24.366,-6.866,0;-24.366,-7.866,0;-17.866,-7,0;-17.866,-6,0;-4,-1.866,0;-5,-1.866,0;-9.866,-6,0;-9.866,-7,0;-26.366,-7.866,0;-26.366,-6.866,0;-5,-.866,0;-4.5,-.366,0;-25.366,-6.866,0;-25.366,-7.866,0;-16.866,-7,0;-16.866,-6,0;-10.866,-6,0;-10.866,-7,0;-15.866,-7,0;-15.866,-6,0;-11.866,-6,0;-11.866,-7,0;-14.866,-7,0;-14.866,-6,0;-12.866,-6,0;-12.866,-7,0;-13.866,-7,0;-13.866,-6,0;-8.366,-9.866,0;-8.366,-10.866,0;-7.366,-10.866,0;-7.366,-9.866,0;-4.866,-6.366,0;-5.866,-6.366,0;-5.866,-8.366,0;-4.866,-8.366,0;-4.866,-7.366,0;-4.116,-10.799,0;
DuplicatesChEBI184840_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p0.sdf