CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109286_p7 (9969)

Formula C₂₈H₄₂Cl₂N₅

MW 519.58

InChIKey DEWJJUSWXKNBEF-GVVKVKISNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 5.0473

PSA 78.68

MR 156.708

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 552.78405

PM7_Total_Energy_ev -5447.81909

PM7_Electronic_Energy_ev -52182.96102

PM7_Dipole_Debye 33.87337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.413

PM7_LUMO_Energy_ev -7.026

PM7_COSMO_Area_square_ang 564.56

PM7_COSMO_Volue_cubic_ang 657.32

PM7_Electron_Affinity_ev 7.026

PM7_Ionization_Energy_ev 14.413

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -10.7195

PM7_Electronigativity_ev 10.7195

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 15.55539193854068

OPENEYE_Name 8-azaniumyloctyl-[[4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl]ammonium

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)C[NH2+]CCCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCCC[NH2+]Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1

InChI 1/C28H39Cl2N5/c29-24-17-26-27(18-25(24)30)35(28(34-26)23-11-15-32-16-12-23)20-22-9-7-21(8-10-22)19-33-14-6-4-2-1-3-5-13-31/h7-10,17-18,23,32-33H,1-6,11-16,19-20,31H2/p+3/fC28H42Cl2N5/h31-33H/q+3

InChI_3D 1S/C28H39Cl2N5/c29-24-17-26-27(18-25(24)30)35(28(34-26)23-11-15-32-16-12-23)20-22-9-7-21(8-10-22)19-33-14-6-4-2-1-3-5-13-31/h7-10,17-18,23,32-33H,1-6,11-16,19-20,31H2/p+3

AuxInfo 1/1/N:21,22,23,24,25,26,3,4,1,2,14,15,27,28,16,17,5,6,20,19,8,7,18,11,12,9,10,13,34,35,32,31,33,29,30/E:(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;s21;s21;s22;s23;s24;s25;s26;s9d13;s10s13s19;s16s17;s27;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s32;s33;s31;s32;s33;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;4.2423,6.0819,0;6.0966,11.7882,0;5.7875,10.8372,0;6.4056,12.7392,0;5.4785,9.8861,0;6.7147,13.6903,0;5.1694,8.9351,0;7.0237,14.6413,0;4.8604,7.984,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;7.3328,15.5924,0;4.5513,7.033,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7667,6.2364,0;4.7178,5.9274,0;5.621,11.9427,0;6.5721,11.6337,0;6.263,10.6826,0;5.312,10.9917,0;5.9301,12.8938,0;6.8811,12.5847,0;5.954,9.7316,0;5.0029,10.0406,0;6.2391,13.8448,0;7.1902,13.5358,0;5.6449,8.7805,0;4.6939,9.0896,0;6.5482,14.7959,0;7.4992,14.4868,0;5.3359,7.8295,0;4.3848,8.1385,0;7.0772,-.7869,0;6.8572,15.7469,0;7.8083,15.4379,0;4.0758,7.1875,0;6.6635,-1.2809,0;7.4873,16.0679,0;5.0268,6.8784,0;

Duplicates CHEMBL109286_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.sdf

Formula	C₂₈H₄₂Cl₂N₅
MW	519.58
InChIKey	DEWJJUSWXKNBEF-GVVKVKISNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	5.0473
PSA	78.68
MR	156.708
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	552.78405
PM7_Total_Energy_ev	-5447.81909
PM7_Electronic_Energy_ev	-52182.96102
PM7_Dipole_Debye	33.87337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.413
PM7_LUMO_Energy_ev	-7.026
PM7_COSMO_Area_square_ang	564.56
PM7_COSMO_Volue_cubic_ang	657.32
PM7_Electron_Affinity_ev	7.026
PM7_Ionization_Energy_ev	14.413
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-10.7195
PM7_Electronigativity_ev	10.7195
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	15.55539193854068
OPENEYE_Name	8-azaniumyloctyl-[[4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl]ammonium
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)C[NH2+]CCCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCCC[NH2+]Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1
InChI	1/C28H39Cl2N5/c29-24-17-26-27(18-25(24)30)35(28(34-26)23-11-15-32-16-12-23)20-22-9-7-21(8-10-22)19-33-14-6-4-2-1-3-5-13-31/h7-10,17-18,23,32-33H,1-6,11-16,19-20,31H2/p+3/fC28H42Cl2N5/h31-33H/q+3
InChI_3D	1S/C28H39Cl2N5/c29-24-17-26-27(18-25(24)30)35(28(34-26)23-11-15-32-16-12-23)20-22-9-7-21(8-10-22)19-33-14-6-4-2-1-3-5-13-31/h7-10,17-18,23,32-33H,1-6,11-16,19-20,31H2/p+3
AuxInfo	1/1/N:21,22,23,24,25,26,3,4,1,2,14,15,27,28,16,17,5,6,20,19,8,7,18,11,12,9,10,13,34,35,32,31,33,29,30/E:(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;s21;s21;s22;s23;s24;s25;s26;s9d13;s10s13s19;s16s17;s27;s20s28;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s32;s33;s31;s32;s33;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;4.2423,6.0819,0;6.0966,11.7882,0;5.7875,10.8372,0;6.4056,12.7392,0;5.4785,9.8861,0;6.7147,13.6903,0;5.1694,8.9351,0;7.0237,14.6413,0;4.8604,7.984,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;7.3328,15.5924,0;4.5513,7.033,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7667,6.2364,0;4.7178,5.9274,0;5.621,11.9427,0;6.5721,11.6337,0;6.263,10.6826,0;5.312,10.9917,0;5.9301,12.8938,0;6.8811,12.5847,0;5.954,9.7316,0;5.0029,10.0406,0;6.2391,13.8448,0;7.1902,13.5358,0;5.6449,8.7805,0;4.6939,9.0896,0;6.5482,14.7959,0;7.4992,14.4868,0;5.3359,7.8295,0;4.3848,8.1385,0;7.0772,-.7869,0;6.8572,15.7469,0;7.8083,15.4379,0;4.0758,7.1875,0;6.6635,-1.2809,0;7.4873,16.0679,0;5.0268,6.8784,0;
Duplicates	CHEMBL109286_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p7.sdf