CompChem-Database: details for selected entry

CHEMBL5196176_m2_s0_p0 (2538930)

FormulaC44H82N6O6P2
MW853.12
InChIKeySWBJIHBFUHJJNU-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms58
Number_Rings2
Number_Bonds141
Rotat_Bonds41
Unbranched_Chain14
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.66
logP10.6258
PSA201.24
MR243.201
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-365.118
PM7_Total_Energy_ev-9755.28822
PM7_Electronic_Energy_ev-138826.06542
PM7_Dipole_Debye7.59373
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.711
PM7_LUMO_Energy_ev0.048
PM7_COSMO_Area_square_ang767.2
PM7_COSMO_Volue_cubic_ang1223.27
PM7_Electron_Affinity_ev-0.048
PM7_Ionization_Energy_ev8.711
PM7_Energy_Gap_ev8.759
PM7_Global_Hardness_ev4.3795
PM7_Global_Softness_ev0.22833656810138145
PM7_Chemical_Potential_ev-4.3315
PM7_Electronigativity_ev4.3315
PM7_Back_Donation_Energy_ev-1.094875
PM7_Electrophilicity_ev2.1420130437264526
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[12-[2-[bis(3-aminopropyl)amino]ethyl-(2-phenylethoxy)phosphoryl]oxydodecoxy-(2-phenylethoxy)phosphoryl]ethyl]propane-1,3-diamine
SMILESc1ccc(cc1)CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc2ccccc2
Canonical_SMILESNCCCN(CC[P@](=O)(OCCc1ccccc1)OCCCCCCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCc1ccccc1)CCCN
InChI1/C44H82N6O6P2/c45-27-17-31-49(32-18-28-46)35-41-57(51,55-39-25-43-21-11-9-12-22-43)53-37-15-7-5-3-1-2-4-6-8-16-38-54-58(52,56-40-26-44-23-13-10-14-24-44)42-36-50(33-19-29-47)34-20-30-48/h9-14,21-24H,1-8,15-20,25-42,45-48H2
InChI_3D1S/C44H82N6O6P2/c45-27-17-31-49(32-18-28-46)35-41-57(51,55-39-25-43-21-11-9-12-22-43)53-37-15-7-5-3-1-2-4-6-8-16-38-54-58(52,56-40-26-44-23-13-10-14-24-44)42-36-50(33-19-29-47)34-20-30-48/h9-14,21-24H,1-8,15-20,25-42,45-48H2/t57-,58+
AuxInfo1/0/N:15,16,17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,27,28,7,8,9,10,13,14,29,30,31,32,33,34,35,36,37,38,41,42,39,40,43,44,11,12,45,46,47,48,49,50,51,52,55,56,53,54,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)(31,32,33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46,47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;s17;s18;s19;s20;s21;s22;;;;;s25;s26;s27;s28;s25;s26;s27;s28;;;s13;s14;s23;s24;s37;s38;s29;s30;s31;s32;s33s34s37;s35s36s38;;;s39;s40;s41;s42;s43d51s53s55;s44d52s54s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s48;/rC:;15,12.0208,0;-.8675,.4975,0;.8675,.4975,0;15.8675,11.5233,0;14.1325,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;15.8675,10.5181,0;14.1325,10.5181,0;0,2.0104,0;15,10.0104,0;0,3.0104,0;15,9.0104,0;7,6.0104,0;8,6.0104,0;6,6.0104,0;9,6.0104,0;5,6.0104,0;10,6.0104,0;4,6.0104,0;11,6.0104,0;3,6.0104,0;12,6.0104,0;-4,4.2783,0;-4,7.7425,0;19,7.7425,0;19,4.2784,0;-4.5,3.4123,0;-4.5,8.6085,0;19.5,8.6085,0;19.5,3.4123,0;-3.5,5.1444,0;-3.5,6.8764,0;18.5,6.8764,0;18.5,5.1444,0;-2,6.0104,0;17,6.0104,0;0,4.0104,0;15,8.0104,0;2,6.0104,0;13,6.0104,0;-1,6.0104,0;16,6.0104,0;-5,2.5463,0;-5,9.4745,0;20,9.4745,0;20,2.5463,0;-3,6.0104,0;18,6.0104,0;0,7.0104,0;15,5.0104,0;0,5.0104,0;15,7.0104,0;1,6.0104,0;14,6.0104,0;0,6.0104,0;15,6.0104,0;0,-.5,0;15,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;16.3001,11.7739,0;13.6999,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;16.3012,10.2694,0;13.6988,10.2694,0;-.5,3.0104,0;.5,3.0104,0;15.5,9.0104,0;14.5,9.0104,0;7,5.5104,0;7,6.5104,0;8,6.5104,0;8,5.5104,0;6,5.5104,0;6,6.5104,0;9,6.5104,0;9,5.5104,0;5,5.5104,0;5,6.5104,0;10,6.5104,0;10,5.5104,0;4,5.5104,0;4,6.5104,0;11,6.5104,0;11,5.5104,0;3,5.5104,0;3,6.5104,0;12,6.5104,0;12,5.5104,0;-4.433,4.5283,0;-3.567,4.0283,0;-3.567,7.9925,0;-4.433,7.4925,0;19.433,7.4925,0;18.567,7.9925,0;18.567,4.0284,0;19.433,4.5284,0;-4.067,3.1623,0;-4.933,3.6623,0;-4.933,8.3585,0;-4.067,8.8585,0;19.067,8.8585,0;19.933,8.3585,0;19.933,3.6623,0;19.067,3.1623,0;-3.933,5.3944,0;-3.067,4.8944,0;-3.067,7.1264,0;-3.933,6.6264,0;18.933,6.6264,0;18.067,7.1264,0;18.067,4.8944,0;18.933,5.3944,0;-2,5.5104,0;-2,6.5104,0;17,6.5104,0;17,5.5104,0;-.5,4.0104,0;.5,4.0104,0;15.5,8.0104,0;14.5,8.0104,0;2,5.5104,0;2,6.5104,0;13,6.5104,0;13,5.5104,0;-1,6.5104,0;-1,5.5104,0;16,5.5104,0;16,6.5104,0;-4.75,2.1133,0;-5.5,2.5463,0;-5.5,9.4745,0;-4.75,9.9075,0;19.75,9.9075,0;20.5,9.4745,0;20.5,2.5463,0;19.75,2.1133,0;
DuplicatesCHEMBL5196176_m2_s0_p0;CHEMBL5222192_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196176_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196176_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196176_m2_s0_p0.sdf