CompChem-Database: details for selected entry

ChEBI15750_s0 (5141)

FormulaC25H46O7P2
MW520.58
InChIKeyMXGLYEVGJRXBTP-OWVQZIOCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms80
Number_Heavy_Atoms34
Number_Rings0
Number_Bonds79
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers1
ONatoms7
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP5.56
logP8.1648
PSA132.91
MR143.375
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-463.7551
PM7_Total_Energy_ev-6115.99117
PM7_Electronic_Energy_ev-60666.48118
PM7_Dipole_Debye2.45082
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.874
PM7_LUMO_Energy_ev-1.529
PM7_COSMO_Area_square_ang491.59
PM7_COSMO_Volue_cubic_ang688.37
PM7_Electron_Affinity_ev1.529
PM7_Ionization_Energy_ev8.874
PM7_Energy_Gap_ev7.345
PM7_Global_Hardness_ev3.6725
PM7_Global_Softness_ev0.27229407760381213
PM7_Chemical_Potential_ev-5.2015
PM7_Electronigativity_ev5.2015
PM7_Back_Donation_Energy_ev-0.918125
PM7_Electrophilicity_ev3.6835401293396868
OPENEYE_Name[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] phosphono hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=O)(O)O)C)C)C
Canonical_SMILESC[C@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)CCO[P@@](=O)(OP(=O)(O)O)O
InChI1/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/f/h26-27,29H
InChI_3D1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m1/s1
AuxInfo1/1/N:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,26,28,29,27,30,31,32,33,34/E:(1,2)(26,27,28)(29,30)/F:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,28,29,26,30,27,31,32,33,34/E:(1,2)(26,27)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s15;s7s16;s8s17;s18;;s23;s14s22s23;;;;;;s24;;d26s28s29s32;d27s30s31s32;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:;-1,3.4641,0;-3.5,6.0622,0;-6.5981,6.4282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5.732,5.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-5.732,4.9282,0;-7.5981,9.4282,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-6.5981,7.4282,0;-1,1.7321,0;-2,5.1962,0;-4.866,6.4282,0;-6.5981,8.4282,0;-6.5981,10.4282,0;-6.5981,11.4282,0;-6.5981,9.4282,0;-9.5981,13.4282,0;-5.5981,13.4282,0;-8.5981,12.4282,0;-8.5981,14.4282,0;-6.5981,14.4282,0;-6.5981,12.4282,0;-7.5981,13.4282,0;-8.5981,13.4282,0;-6.5981,13.4282,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-7.0311,6.1782,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6.232,4.9282,0;-5.232,4.9282,0;-5.732,4.4282,0;-7.5981,9.9282,0;-7.5981,8.9282,0;-8.0981,9.4282,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.25,7.3612,0;-3.567,7.1782,0;-6.0981,7.4282,0;-7.0981,7.4282,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.616,5.9952,0;-5.116,6.8612,0;-6.0981,8.4282,0;-7.0981,8.4282,0;-7.0981,10.4282,0;-6.0981,10.4282,0;-6.0981,11.4282,0;-7.0981,11.4282,0;-6.0981,9.4282,0;-9.0311,12.1782,0;-8.1651,14.6782,0;-6.1651,14.6782,0;
DuplicatesChEBI15750_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15750_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15750_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15750_s0.sdf