CompChem-Database: details for selected entry

ChEBI184612_s0_p0 (99311)

FormulaC50H90NO8P
MW864.24
InChIKeyKWZNMPHQILHXJI-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds149
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
XLogP14.72
logP14.7091
PSA130.2
MR257.461
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-502.28106
PM7_Total_Energy_ev-10085.11404
PM7_Electronic_Energy_ev-135842.91181
PM7_Dipole_Debye6.07867
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.298
PM7_LUMO_Energy_ev-0.381
PM7_COSMO_Area_square_ang883.3
PM7_COSMO_Volue_cubic_ang1213.51
PM7_Electron_Affinity_ev0.381
PM7_Ionization_Energy_ev9.298
PM7_Energy_Gap_ev8.917
PM7_Global_Hardness_ev4.4585
PM7_Global_Softness_ev0.224290680722216
PM7_Chemical_Potential_ev-4.8395
PM7_Electronigativity_ev4.8395
PM7_Back_Donation_Energy_ev-1.114625
PM7_Electrophilicity_ev2.626529129752159
OPENEYE_Name[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCNC)O
InChI1/C50H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,29,31,35,37,48,51H,4-12,14,16-17,22-28,30,32-34,36,38-47H2,1-3H3,(H,54,55)/f/h54H
InChI_3D1S/C50H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,29,31,35,37,48,51H,4-12,14,16-17,22-28,30,32-34,36,38-47H2,1-3H3,(H,54,55)/b15-13-,20-18-,21-19-,31-29-,37-35-/t48-/m0/s1
AuxInfo1/1/N:14,13,15,26,25,33,32,37,28,38,20,34,8,29,6,21,18,9,4,10,2,22,30,35,39,16,41,43,1,45,3,44,17,42,5,40,7,36,19,31,27,23,24,46,47,48,49,50,11,12,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:14,13,15,26,25,33,32,37,28,38,20,34,8,29,6,21,18,9,4,10,2,22,30,35,39,16,41,43,1,45,3,44,17,42,5,40,7,36,19,31,27,23,24,46,47,48,49,50,11,12,51,52,53,55,54,56,58,59,57,60/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s19s24;s20;s21;s22;s23;s25s28;s26;s29;s30;s31;s33;s34s37;s35;s36;s39;s40;s41;s42;s43s44;;s46;;;s48s49;s15s46;d11;d12;;;s11s48;s12s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;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;s48;s49;s49;s50;s51;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,0,0;2,3.4641,0;-8.5,16.134,0;-9.366,15.634,0;-9.366,1.634,0;-7,0,0;7,3.4641,0;-8.5,24.134,0;-4,-4.7321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,0,0;3,3.4641,0;-8.5,17.134,0;-9.366,14.634,0;-9.366,2.634,0;-6,0,0;6,3.4641,0;-8.5,23.134,0;-5,0,0;4,3.4641,0;-8.5,18.134,0;-9.366,13.634,0;-9.366,3.634,0;5,3.4641,0;-8.5,22.134,0;-8.5,19.134,0;-9.366,12.634,0;-9.366,4.634,0;-8.5,21.134,0;-8.5,20.134,0;-9.366,11.634,0;-9.366,5.634,0;-9.366,10.634,0;-9.366,6.634,0;-9.366,9.634,0;-9.366,7.634,0;-9.366,8.634,0;-5.5,-3.866,0;-6.5,-3.866,0;-8.5,.134,0;-8.5,-1.866,0;-8.5,-.866,0;-4.5,-3.866,0;-10.232,1.134,0;-7.5,.866,0;-8.5,-4.866,0;-9.5,-3.866,0;-8.5,1.134,0;-7.5,-.866,0;-7.5,-3.866,0;-8.5,-2.866,0;-8.5,-3.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-1.299,0;1.75,2.1651,0;-2.75,.433,0;1.75,3.8971,0;-8.067,15.884,0;-9.799,15.884,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-9,24.134,0;-8,24.134,0;-8.5,24.634,0;-3.567,-4.4821,0;-4.433,-4.9821,0;-3.75,-5.1651,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;.5,2.0981,0;.5,3.0981,0;-4,-.5,0;-4,.5,0;3,2.9641,0;3,3.9641,0;-9,17.134,0;-8,17.134,0;-8.866,14.634,0;-9.866,14.634,0;-9.866,2.634,0;-8.866,2.634,0;-6,.5,0;-6,-.5,0;6,3.9641,0;6,2.9641,0;-8,23.134,0;-9,23.134,0;-5,-.5,0;-5,.5,0;4,2.9641,0;4,3.9641,0;-9,18.134,0;-8,18.134,0;-8.866,13.634,0;-9.866,13.634,0;-9.866,3.634,0;-8.866,3.634,0;5,3.9641,0;5,2.9641,0;-8,22.134,0;-9,22.134,0;-9,19.134,0;-8,19.134,0;-8.866,12.634,0;-9.866,12.634,0;-9.866,4.634,0;-8.866,4.634,0;-8,21.134,0;-9,21.134,0;-9,20.134,0;-8,20.134,0;-8.866,11.634,0;-9.866,11.634,0;-9.866,5.634,0;-8.866,5.634,0;-8.866,10.634,0;-9.866,10.634,0;-9.866,6.634,0;-8.866,6.634,0;-8.866,9.634,0;-9.866,9.634,0;-9.866,7.634,0;-8.866,7.634,0;-8.866,8.634,0;-9.866,8.634,0;-5.5,-3.366,0;-5.5,-4.366,0;-6.5,-4.366,0;-6.5,-3.366,0;-9,.134,0;-8,.134,0;-8,-1.866,0;-9,-1.866,0;-9,-.866,0;-4.25,-3.433,0;-9.75,-4.299,0;
DuplicatesChEBI184612_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184612_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184612_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184612_s0_p0.sdf