CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109931_p7 (10710)

Formula C₂₆H₄₁Cl₂N₇

MW 522.56

InChIKey ZYHFSYMFAQMVSZ-NFMYDKQCNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 1.2506

PSA 109.56

MR 153.955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 894.02784

PM7_Total_Energy_ev -5546.51372

PM7_Electronic_Energy_ev -55490.13303

PM7_Dipole_Debye 44.33767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.702

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 540.46

PM7_COSMO_Volue_cubic_ang 652.2

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev -6.7

PM7_Energy_Gap_ev 6.7

PM7_Global_Hardness_ev 3.35

PM7_Global_Softness_ev 0.29850746268656714

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.8375

PM7_Electrophilicity_ev 3.7089888059701495

OPENEYE_Name 2-[bis(2-azaniumylethyl)amino]ethyl-[[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+]CCN(CC[NH3+])CC[NH3+]

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

InChI 1/C26H37Cl2N7/c27-22-15-24-25(16-23(22)28)35(26(33-24)21-5-9-31-10-6-21)18-20-3-1-19(2-4-20)17-32-11-14-34(12-7-29)13-8-30/h1-4,15-16,21,31-32H,5-14,17-18,29-30H2/p+4/fC26H41Cl2N7/h29-32H/q+4

InChI_3D 1S/C26H37Cl2N7/c27-22-15-24-25(16-23(22)28)35(26(33-24)21-5-9-31-10-6-21)18-20-3-1-19(2-4-20)17-32-11-14-34(12-7-29)13-8-30/h1-4,15-16,21,31-32H,5-14,17-18,29-30H2/p+4

AuxInfo 1/1/N:3,4,1,2,14,15,21,22,16,17,23,24,25,26,5,6,20,19,8,7,18,11,12,9,10,13,34,35,30,31,29,32,27,33,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(29,30)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+N+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;;;s21;s22;s23;s9d13;s10s13s19;s16s17;s21;s22;s20s23;s24s25s26;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;s29;s30;s30;s31;s31;s32;s29;s30;s31;s32;/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;4.1403,11.3724,0;7.4348,10.3019,0;4.8604,7.984,0;4.8094,10.6293,0;6.4566,10.094,0;5.1694,8.9351,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;3.4711,12.1156,0;8.4129,10.5097,0;4.5513,7.033,0;5.4785,9.8861,0;-.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;3.7687,11.0379,0;4.5118,11.707,0;7.3308,10.7909,0;7.5387,9.8128,0;5.3359,7.8295,0;4.3848,8.1385,0;5.1809,10.9638,0;4.4378,10.2947,0;6.5606,9.6049,0;6.3527,10.5831,0;4.6939,9.0896,0;5.6449,8.7805,0;7.0772,-.7869,0;3.0996,11.7811,0;3.8427,12.4502,0;8.309,10.9988,0;8.5169,10.0207,0;4.0758,7.1875,0;6.6635,-1.2809,0;3.1366,12.4872,0;8.902,10.6137,0;5.0268,6.8784,0;

Duplicates CHEMBL109931_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.sdf

Formula	C₂₆H₄₁Cl₂N₇
MW	522.56
InChIKey	ZYHFSYMFAQMVSZ-NFMYDKQCNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	1.2506
PSA	109.56
MR	153.955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	894.02784
PM7_Total_Energy_ev	-5546.51372
PM7_Electronic_Energy_ev	-55490.13303
PM7_Dipole_Debye	44.33767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.702
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	540.46
PM7_COSMO_Volue_cubic_ang	652.2
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	-6.7
PM7_Energy_Gap_ev	6.7
PM7_Global_Hardness_ev	3.35
PM7_Global_Softness_ev	0.29850746268656714
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.8375
PM7_Electrophilicity_ev	3.7089888059701495
OPENEYE_Name	2-[bis(2-azaniumylethyl)amino]ethyl-[[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+]CCN(CC[NH3+])CC[NH3+]
Canonical_SMILES	[NH3+]CCN(CC[NH3+])CC[NH2+]Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1
InChI	1/C26H37Cl2N7/c27-22-15-24-25(16-23(22)28)35(26(33-24)21-5-9-31-10-6-21)18-20-3-1-19(2-4-20)17-32-11-14-34(12-7-29)13-8-30/h1-4,15-16,21,31-32H,5-14,17-18,29-30H2/p+4/fC26H41Cl2N7/h29-32H/q+4
InChI_3D	1S/C26H37Cl2N7/c27-22-15-24-25(16-23(22)28)35(26(33-24)21-5-9-31-10-6-21)18-20-3-1-19(2-4-20)17-32-11-14-34(12-7-29)13-8-30/h1-4,15-16,21,31-32H,5-14,17-18,29-30H2/p+4
AuxInfo	1/1/N:3,4,1,2,14,15,21,22,16,17,23,24,25,26,5,6,20,19,8,7,18,11,12,9,10,13,34,35,30,31,29,32,27,33,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(29,30)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+N+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;;;s21;s22;s23;s9d13;s10s13s19;s16s17;s21;s22;s20s23;s24s25s26;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;s29;s30;s30;s31;s31;s32;s29;s30;s31;s32;/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;4.1403,11.3724,0;7.4348,10.3019,0;4.8604,7.984,0;4.8094,10.6293,0;6.4566,10.094,0;5.1694,8.9351,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;3.4711,12.1156,0;8.4129,10.5097,0;4.5513,7.033,0;5.4785,9.8861,0;-.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;3.7687,11.0379,0;4.5118,11.707,0;7.3308,10.7909,0;7.5387,9.8128,0;5.3359,7.8295,0;4.3848,8.1385,0;5.1809,10.9638,0;4.4378,10.2947,0;6.5606,9.6049,0;6.3527,10.5831,0;4.6939,9.0896,0;5.6449,8.7805,0;7.0772,-.7869,0;3.0996,11.7811,0;3.8427,12.4502,0;8.309,10.9988,0;8.5169,10.0207,0;4.0758,7.1875,0;6.6635,-1.2809,0;3.1366,12.4872,0;8.902,10.6137,0;5.0268,6.8784,0;
Duplicates	CHEMBL109931_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p7.sdf