CompChem-Database: details for selected entry

ChEBI185533_s0_p0 (100156)

FormulaC47H80NO8P
MW818.12
InChIKeyDYGKFNJHBACOGB-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.82
logP12.652
PSA121.41
MR242.186
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-441.808
PM7_Total_Energy_ev-9579.47792
PM7_Electronic_Energy_ev-139299.42218
PM7_Dipole_Debye4.44946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.775
PM7_LUMO_Energy_ev-0.482
PM7_COSMO_Area_square_ang700.55
PM7_COSMO_Volue_cubic_ang1179.32
PM7_Electron_Affinity_ev0.482
PM7_Ionization_Energy_ev8.775
PM7_Energy_Gap_ev8.293
PM7_Global_Hardness_ev4.1465
PM7_Global_Softness_ev0.2411672494875196
PM7_Chemical_Potential_ev-4.6285
PM7_Electronigativity_ev4.6285
PM7_Back_Donation_Energy_ev-1.036625
PM7_Electrophilicity_ev2.5832644700349694
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/f/h51H
InChI_3D1S/C47H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,45H,5-6,8,10-12,17-18,23-24,29-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-/t45-/m0/s1
AuxInfo1/1/N:17,18,19,20,26,32,11,38,7,33,22,27,3,13,1,9,21,24,2,5,4,6,23,25,8,10,12,14,28,29,34,35,39,40,41,42,36,37,30,31,43,44,45,46,47,15,16,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:17,18,19,20,26,32,11,38,7,33,22,27,3,13,1,9,21,24,2,5,4,6,23,25,8,10,12,14,28,29,34,35,39,40,41,42,36,37,30,31,43,44,45,46,47,15,16,48,49,50,52,51,53,55,56,54,57/E:(3,4)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s13;s12;s14;s15;s16;s18;s27;s28;s29;s30;s31;s32s33;s34;s35;s36s39;s37s40;;s43;;;s45s46;s19s20s43;d15;d16;;;s15s45;s16s47;s44;s46;d51s52s55s56;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;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-16.8923,7.9904,0;-16.0263,7.4904,0;.5,-2.5981,0;-1.5,4.3301,0;-16.8923,9.9904,0;-14.2942,8.4904,0;0,-3.4641,0;-1,5.1962,0;-17.7583,10.4904,0;-13.4282,7.9904,0;-4.5,11.2583,0;-7.366,11.4904,0;-2,-3.4641,0;-17.7583,15.4904,0;-11.4641,12.5885,0;-12.3301,14.0885,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-16.8923,8.9904,0;-15.1603,7.9904,0;-1,-3.4641,0;-17.7583,11.4904,0;-1.5,6.0622,0;-12.5622,8.4904,0;-4,10.3923,0;-8.232,10.9904,0;-17.7583,14.4904,0;-17.7583,12.4904,0;-2,6.9282,0;-11.6961,8.9904,0;-3.5,9.5263,0;-9.0981,10.4904,0;-17.7583,13.4904,0;-2.5,7.7942,0;-10.8301,9.4904,0;-3,8.6603,0;-9.9641,9.9904,0;-10.5981,14.0885,0;-9.732,14.5885,0;-6,12.1244,0;-7,13.8564,0;-6.5,12.9904,0;-11.4641,13.5885,0;-4,12.1244,0;-6.5,10.9904,0;-8.5,16.4545,0;-7.134,16.0885,0;-5.5,11.2583,0;-7.366,12.4904,0;-8.866,15.0885,0;-7.5,14.7224,0;-8,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-17.3253,7.7404,0;-16.0263,6.9904,0;1,-2.5981,0;-2,4.3301,0;-16.4593,10.2404,0;-14.2942,8.9904,0;.25,-3.8971,0;-.5,5.1962,0;-18.1913,10.2404,0;-13.4282,7.4904,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.2583,15.4904,0;-18.2583,15.4904,0;-17.7583,15.9904,0;-10.9641,12.5885,0;-11.9641,12.5885,0;-11.4641,12.0885,0;-12.5801,13.6555,0;-12.0801,14.5215,0;-12.7631,14.3385,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-16.3923,8.9904,0;-17.3923,8.9904,0;-15.4103,8.4234,0;-14.9103,7.5574,0;-1,-2.9641,0;-1,-3.9641,0;-17.2583,11.4904,0;-18.2583,11.4904,0;-1.933,5.8122,0;-1.067,6.3122,0;-12.8122,8.9234,0;-12.3122,8.0574,0;-3.567,10.6423,0;-4.433,10.1423,0;-7.982,10.5574,0;-8.482,11.4234,0;-18.2583,14.4904,0;-17.2583,14.4904,0;-17.2583,12.4904,0;-18.2583,12.4904,0;-2.433,6.6782,0;-1.567,7.1782,0;-11.9461,9.4234,0;-11.4461,8.5574,0;-3.067,9.7763,0;-3.933,9.2763,0;-8.8481,10.0574,0;-9.3481,10.9234,0;-18.2583,13.4904,0;-17.2583,13.4904,0;-2.933,7.5442,0;-2.067,8.0442,0;-11.0801,9.9234,0;-10.5801,9.0574,0;-2.567,8.9103,0;-3.433,8.4103,0;-9.7141,9.5574,0;-10.2141,10.4234,0;-10.3481,13.6555,0;-10.8481,14.5215,0;-9.982,15.0215,0;-9.482,14.1555,0;-5.567,12.3744,0;-6.433,11.8744,0;-7.433,13.6064,0;-6.567,14.1064,0;-6.067,13.2404,0;-7.134,16.5885,0;
DuplicatesChEBI185533_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185533_s0_p0.sdf