CompChem-Database: details for selected entry

ChEBI184729_s0_p0 (99429)

FormulaC48H90NO8P
MW840.21
InChIKeyYEZVROTYTJTQOD-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds147
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.04
logP14.3769
PSA130.2
MR248.795
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-541.41006
PM7_Total_Energy_ev-9840.70746
PM7_Electronic_Energy_ev-126861.63133
PM7_Dipole_Debye5.34054
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.223
PM7_LUMO_Energy_ev-0.406
PM7_COSMO_Area_square_ang872.76
PM7_COSMO_Volue_cubic_ang1282
PM7_Electron_Affinity_ev0.406
PM7_Ionization_Energy_ev9.223
PM7_Energy_Gap_ev8.817
PM7_Global_Hardness_ev4.4085
PM7_Global_Softness_ev0.22683452421458547
PM7_Chemical_Potential_ev-4.8145
PM7_Electronigativity_ev4.8145
PM7_Back_Donation_Energy_ev-1.102125
PM7_Electrophilicity_ev2.6289452478167177
OPENEYE_Name[(1~{S})-1-[[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/f/h52H
InChI_3D1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-19-17-15-13-11-9-7-5-2/h13,15,18-20,26,46,49H,4-12,14,16-17,21-25,27-45H2,1-3H3,(H,52,53)/b15-13-,20-18-,26-19-/t46-/m0/s1
AuxInfo1/1/N:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,16,24,31,37,39,4,41,14,43,22,42,29,40,35,38,32,33,25,26,17,18,44,45,46,47,48,7,8,49,50,51,52,53,54,56,57,55,58/E:(52,53)/F:10,9,11,20,19,28,27,34,21,36,13,30,3,23,1,15,12,5,2,6,16,24,31,37,39,4,41,14,43,22,42,29,40,35,38,32,33,25,26,17,18,44,45,46,47,48,7,8,49,50,51,53,52,54,56,57,55,58/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29s32;s30s34;s31;s33;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s11s44;d7;d8;;;s7s46;s8s48;s45;s47;d52s53s56s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s47;s48;s49;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-3.5,25.5263,0;-4.366,25.0263,0;-6,8.6603,0;-4.366,11.0263,0;2,-5.1962,0;-3.5,33.5263,0;.366,14.0263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-3.5,26.5263,0;-4.366,24.0263,0;-5.5,7.7942,0;-4.366,12.0263,0;1.5,-4.3301,0;-3.5,32.5263,0;.5,-2.5981,0;-3,3.4641,0;-3.5,27.5263,0;-4.366,23.0263,0;-5,6.9282,0;-4.366,13.0263,0;1,-3.4641,0;-3.5,31.5263,0;-3.5,4.3301,0;-3.5,28.5263,0;-4.366,22.0263,0;-4.5,6.0622,0;-4.366,14.0263,0;-3.5,30.5263,0;-4,5.1962,0;-3.5,29.5263,0;-4.366,21.0263,0;-4.366,15.0263,0;-4.366,20.0263,0;-4.366,16.0263,0;-4.366,19.0263,0;-4.366,17.0263,0;-4.366,18.0263,0;-.5,12.5263,0;-.5,11.5263,0;-4.5,9.5263,0;-2.5,9.5263,0;-3.5,9.5263,0;-.5,13.5263,0;-7,8.6603,0;-5.2321,10.5263,0;.5,9.5263,0;-.5,8.5263,0;-5.5,9.5263,0;-3.5,10.5263,0;-.5,10.5263,0;-1.5,9.5263,0;-.5,9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-3.067,25.2763,0;-4.799,25.2763,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-4,33.5263,0;-3,33.5263,0;-3.5,34.0263,0;.116,14.4593,0;.616,13.5933,0;.799,14.2763,0;-.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;-4,26.5263,0;-3,26.5263,0;-3.866,24.0263,0;-4.866,24.0263,0;-5.933,7.5442,0;-5.067,8.0442,0;-4.866,12.0263,0;-3.866,12.0263,0;1.933,-4.0801,0;1.067,-4.5801,0;-3,32.5263,0;-4,32.5263,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-4,27.5263,0;-3,27.5263,0;-3.866,23.0263,0;-4.866,23.0263,0;-5.433,6.6782,0;-4.567,7.1782,0;-4.866,13.0263,0;-3.866,13.0263,0;1.433,-3.2141,0;.567,-3.7141,0;-3,31.5263,0;-4,31.5263,0;-3.067,4.5801,0;-3.933,4.0801,0;-4,28.5263,0;-3,28.5263,0;-3.866,22.0263,0;-4.866,22.0263,0;-4.933,5.8122,0;-4.067,6.3122,0;-4.866,14.0263,0;-3.866,14.0263,0;-3,30.5263,0;-4,30.5263,0;-3.567,5.4462,0;-4.433,4.9462,0;-4,29.5263,0;-3,29.5263,0;-3.866,21.0263,0;-4.866,21.0263,0;-4.866,15.0263,0;-3.866,15.0263,0;-3.866,20.0263,0;-4.866,20.0263,0;-4.866,16.0263,0;-3.866,16.0263,0;-3.866,19.0263,0;-4.866,19.0263,0;-4.866,17.0263,0;-3.866,17.0263,0;-3.866,18.0263,0;-4.866,18.0263,0;-1,12.5263,0;0,12.5263,0;0,11.5263,0;-1,11.5263,0;-4.5,9.0263,0;-4.5,10.0263,0;-2.5,10.0263,0;-2.5,9.0263,0;-3.5,9.0263,0;-.933,13.7763,0;-.067,8.2763,0;
DuplicatesChEBI184729_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184729_s0_p0.sdf