CompChem-Database: details for selected entry

CHEMBL101965_p7 (2115)

FormulaC44H77N16
MW830.2
InChIKeyLZGCYVGSQPRHFE-UXCONXTRNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms137
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds136
Rotat_Bonds42
Unbranched_Chain4
Chiral_Centers0
ONatoms16
HB_Donor3
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors3
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP-0.03
logP0.15814
PSA243.04
MR238.367
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol707.48902
PM7_Total_Energy_ev-9394.92573
PM7_Electronic_Energy_ev-136128.40278
PM7_Dipole_Debye10.46824
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.024
PM7_LUMO_Energy_ev-6.878
PM7_COSMO_Area_square_ang807.15
PM7_COSMO_Volue_cubic_ang1173.41
PM7_Electron_Affinity_ev6.878
PM7_Ionization_Energy_ev15.024
PM7_Energy_Gap_ev8.146
PM7_Global_Hardness_ev4.073
PM7_Global_Softness_ev0.24551927326295114
PM7_Chemical_Potential_ev-10.951
PM7_Electronigativity_ev10.951
PM7_Back_Donation_Energy_ev-1.01825
PM7_Electrophilicity_ev14.721875890007366
OPENEYE_Name3-[2-azaniumylethyl-[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]ammonio]propyl]amino]propyl-bis[3-[bis(2-cyanoethyl)amino]propyl]ammonium
SMILESC(#N)CCN(CCC#N)CCC[NH+](CCCN(CCC#N)CCC#N)CCCN(CCC[NH+](CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CC[NH3+]
Canonical_SMILES[NH3+]CCN(CCC[NH+](CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCC[NH+](CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N
InChI1/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2/p+3/fC44H77N16/h53,58-59H/q+3
InChI_3D1S/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2/p+3
AuxInfo1/1/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,4,5,6,7,8,43,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18,19,20,21,22)(24,25,26,27,28,29,30,31)(32,33,34,35)(36,37,38,39)(40,41)(42,43)(45,46,47,48,49,50,51,52)(54,55,56,57)(58,59)/F:m/E:m/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s17;s18;s19;s20;s21;s22;s21;s22;;s43;t1;t2;t3;t4;t5;t6;t7;t8;s43;s23s24s31;s25s26s32;s27s28s33;s29s30s34;s35s36s39;s37s38s40;s41s42s44;s9;s9;s10;s10;s11;s11;s12;s12;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;s53;s53;s53;s58;s59;/rC:;4.5,-2.5981,0;8.4641,-1.5359,0;11.0622,2.9641,0;7.0359,6.866,0;7.0359,12.0622,0;4.134,14.9641,0;-1.0622,14.9641,0;1,0,0;4,-1.7321,0;8.4641,-.5359,0;10.1962,2.4641,0;6.5359,7.7321,0;6.5359,11.1962,0;3.2679,14.4641,0;-.1962,14.4641,0;4,1.7321,0;6.7321,2.4641,0;3.5359,9.4641,0;1.5359,11.4641,0;3.2679,4.4641,0;1.5359,7.4641,0;2,0,0;3.5,-.866,0;8.4641,.4641,0;9.3301,1.9641,0;6.0359,8.5981,0;6.0359,10.3301,0;2.4019,13.9641,0;.6699,13.9641,0;3.5,.866,0;7.5981,1.9641,0;4.5359,9.4641,0;1.5359,12.4641,0;4.5,2.5981,0;5.866,2.9641,0;2.5359,9.4641,0;1.5359,10.4641,0;4.134,3.9641,0;1.5359,8.4641,0;2.4019,4.9641,0;1.5359,6.4641,0;-.1962,4.4641,0;.6699,4.9641,0;-1,0,0;5,-3.4641,0;8.4641,-2.5359,0;11.9282,3.4641,0;7.5359,6,0;7.5359,12.9282,0;5,15.4641,0;-1.9282,15.4641,0;-1.0622,3.9641,0;3,0,0;8.4641,1.4641,0;5.5359,9.4641,0;1.5359,13.4641,0;5,3.4641,0;1.5359,9.4641,0;1.5359,5.4641,0;1,.5,0;1,-.5,0;4.433,-1.4821,0;3.567,-1.9821,0;8.9641,-.5359,0;7.9641,-.5359,0;9.9462,2.8971,0;10.4462,2.0311,0;6.9689,7.9821,0;6.1029,7.4821,0;6.1029,11.4462,0;6.9689,10.9462,0;3.0179,14.8971,0;3.5179,14.0311,0;-.4462,14.0311,0;.0538,14.8971,0;4.433,1.4821,0;3.567,1.9821,0;6.9821,2.8971,0;6.4821,2.0311,0;3.5359,9.9641,0;3.5359,8.9641,0;1.0359,11.4641,0;2.0359,11.4641,0;3.5179,4.8971,0;3.0179,4.0311,0;1.0359,7.4641,0;2.0359,7.4641,0;2,.5,0;2,-.5,0;3.933,-.616,0;3.067,-1.116,0;8.9641,.4641,0;7.9641,.4641,0;9.0801,2.3971,0;9.5801,1.5311,0;6.4689,8.8481,0;5.6029,8.3481,0;5.6029,10.5801,0;6.4689,10.0801,0;2.1519,14.3971,0;2.6519,13.5311,0;.4199,13.5311,0;.9199,14.3971,0;3.067,1.116,0;3.933,.616,0;7.3481,1.5311,0;7.8481,2.3971,0;4.5359,8.9641,0;4.5359,9.9641,0;2.0359,12.4641,0;1.0359,12.4641,0;4.933,2.3481,0;4.067,2.8481,0;6.116,3.3971,0;5.616,2.5311,0;2.5359,9.9641,0;2.5359,8.9641,0;1.0359,10.4641,0;2.0359,10.4641,0;3.884,3.5311,0;4.384,4.3971,0;2.0359,8.4641,0;1.0359,8.4641,0;2.6519,5.3971,0;2.1519,4.5311,0;1.0359,6.4641,0;2.0359,6.4641,0;-.4462,4.8971,0;.0538,4.0311,0;.9199,4.5311,0;.4199,5.3971,0;-1.3122,4.3971,0;-.8122,3.5311,0;-1.4952,3.7141,0;5.25,3.8971,0;1.0359,9.4641,0;
DuplicatesCHEMBL101965_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p7.sdf