CompChem-Database: details for selected entry

ChEBI191602_s0_p0 (105381)

FormulaC46H78NO8P
MW804.1
InChIKeyRHNNAWMZFGNIAU-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds133
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.44
logP12.7007
PSA130.2
MR237.285
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-435.73728
PM7_Total_Energy_ev-9429.70874
PM7_Electronic_Energy_ev-130217.69557
PM7_Dipole_Debye4.85402
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.238
PM7_LUMO_Energy_ev-0.393
PM7_COSMO_Area_square_ang740.79
PM7_COSMO_Volue_cubic_ang1148.56
PM7_Electron_Affinity_ev0.393
PM7_Ionization_Energy_ev9.238
PM7_Energy_Gap_ev8.845
PM7_Global_Hardness_ev4.4225
PM7_Global_Softness_ev0.22611644997173544
PM7_Chemical_Potential_ev-4.8155
PM7_Electronigativity_ev4.8155
PM7_Back_Donation_Energy_ev-1.105625
PM7_Electrophilicity_ev2.6217117297908423
OPENEYE_Name[(1~{S})-1-[[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCNC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCNC)O
InChI1/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/f/h50H
InChI_3D1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47-3)42-52-45(48)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h12-15,18-20,22-24,27,29,33,35,44,47H,4-11,16-17,21,25-26,28,30-32,34,36-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,23-22-,24-19-,29-27-,35-33-/t44-/m0/s1
AuxInfo1/1/N:17,18,19,31,32,37,38,33,34,26,27,12,13,8,9,23,24,6,10,4,21,2,1,14,20,28,3,35,5,39,22,41,7,40,11,36,25,29,30,42,43,44,45,46,15,16,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:17,18,19,31,32,37,38,33,34,26,27,12,13,8,9,23,24,6,10,4,21,2,1,14,20,28,3,35,5,39,22,41,7,40,11,36,25,29,30,42,43,44,45,46,15,16,47,48,49,51,50,52,54,55,53,56/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11;s12;s13;s14;s15;s16s25;s17;s18;s26;s27;s28;s29;s31s33;s32s34;s35;s36;s39s40;;s42;;;s44s45;s19s42;d15;d16;;;s15s44;s16s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s47;s51;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;7.2583,15.1603,0;5.5263,14.1603,0;-1,5.1962,0;2,-5.1962,0;8.1244,14.6603,0;4.6603,14.6603,0;-2.2679,10.6603,0;-2.5,7.7942,0;4.5,-9.5263,0;8.1244,9.6603,0;-3.5981,3.6962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;6.3923,14.6603,0;-1.5,6.0622,0;2.5,-6.0622,0;8.1244,13.6603,0;3.7942,14.1603,0;-1.4019,11.1603,0;-2,6.9282,0;4,-8.6603,0;8.1244,10.6603,0;3,-6.9282,0;8.1244,12.6603,0;2.9282,13.6603,0;-.5359,11.6603,0;3.5,-7.7942,0;8.1244,11.6603,0;2.0622,13.1603,0;.3301,12.1603,0;1.1962,12.6603,0;-5.0981,4.5622,0;-5.5981,5.4282,0;-3.134,9.1603,0;-4.866,8.1603,0;-4,8.6603,0;-4.5981,3.6962,0;-3.134,11.1603,0;-2,8.6603,0;-7.4641,6.6603,0;-7.0981,8.0263,0;-2.2679,9.6603,0;-3.5,7.7942,0;-6.0981,6.2942,0;-5.732,7.6603,0;-6.5981,7.1603,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;7.2583,15.6603,0;5.5263,13.6603,0;-.5,5.1962,0;2.25,-4.7631,0;8.5574,14.9103,0;4.6603,15.1603,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7.6244,9.6603,0;8.6244,9.6603,0;8.1244,9.1603,0;-3.5981,3.1962,0;-3.5981,4.1962,0;-3.0981,3.6962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;6.6423,14.2272,0;6.1423,15.0933,0;-1.933,5.8122,0;-1.067,6.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;7.6244,13.6603,0;8.6244,13.6603,0;4.0442,13.7272,0;3.5442,14.5933,0;-1.6519,11.5933,0;-1.1519,10.7272,0;-1.567,7.1782,0;-2.433,6.6782,0;4.433,-8.4103,0;3.567,-8.9103,0;8.6244,10.6603,0;7.6244,10.6603,0;2.567,-7.1782,0;3.433,-6.6782,0;7.6244,12.6603,0;8.6244,12.6603,0;3.1782,13.2272,0;2.6782,14.0933,0;-.7859,12.0933,0;-.2859,11.2272,0;3.933,-7.5442,0;3.067,-8.0442,0;8.6244,11.6603,0;7.6244,11.6603,0;2.3122,12.7272,0;1.8122,13.5933,0;.0801,12.5933,0;.5801,11.7272,0;1.4462,12.2272,0;.9462,13.0933,0;-5.5311,4.3122,0;-4.6651,4.8122,0;-6.0311,5.1782,0;-5.1651,5.6782,0;-3.384,9.5933,0;-2.884,8.7272,0;-4.616,7.7272,0;-5.116,8.5933,0;-4.25,9.0933,0;-4.8481,3.2631,0;-7.5981,8.0263,0;
DuplicatesChEBI191602_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191602_s0_p0.sdf