CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110104_p7 (10898)

Formula C₂₅H₃₃Cl₂N₅

MW 474.48

InChIKey LEWAYYDEOAIECO-QCIUUKBVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.6776

PSA 54.28

MR 146.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 386.33473

PM7_Total_Energy_ev -4965.72833

PM7_Electronic_Energy_ev -48092.97209

PM7_Dipole_Debye 11.87412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.242

PM7_LUMO_Energy_ev -5.089

PM7_COSMO_Area_square_ang 456.2

PM7_COSMO_Volue_cubic_ang 569.89

PM7_Electron_Affinity_ev 5.089

PM7_Ionization_Energy_ev 13.242

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -9.1655

PM7_Electronigativity_ev 9.1655

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 10.303739758371151

OPENEYE_Name 5,6-dichloro-1-[[4-[[(1~{S})-1,4-diazepan-4-ium-1-yl]methyl]phenyl]methyl]-2-piperidin-1-ium-4-yl-benzimidazole

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)CN5CCC[NH2+]CC5

Canonical_SMILES Clc1cc2c(cc1Cl)nc(n2Cc1ccc(cc1)CN1CC[NH2+]CCC1)C1CC[NH2+]CC1

InChI 1/C25H31Cl2N5/c26-21-14-23-24(15-22(21)27)32(25(30-23)20-6-9-29-10-7-20)17-19-4-2-18(3-5-19)16-31-12-1-8-28-11-13-31/h2-5,14-15,20,28-29H,1,6-13,16-17H2/p+2/fC25H33Cl2N5/h28-29H/q+2

InChI_3D 1S/C25H31Cl2N5/c26-21-14-23-24(15-22(21)27)32(25(30-23)20-6-9-29-10-7-20)17-19-4-2-18(3-5-19)16-31-12-1-8-28-11-13-31/h2-5,14-15,20,28-29H,1,6-13,16-17H2/p+2

AuxInfo 1/1/N:14,3,4,1,2,15,16,17,19,20,21,18,22,5,6,25,24,8,7,23,11,12,9,10,13,31,32,28,29,26,30,27/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;;s14;s14;s15;s16;;s21;s13s15s16;s7;s8;s9d13;s10s13s24;s17s21;s19s20;s18s22s25;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s28;s29;s28;s29;/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;6.0567,8.0276,0;5.9742,.848,0;4.8603,-.4822,0;5.7028,8.9702,0;5.5457,7.1644,0;6.7449,.2027,0;5.631,-1.1275,0;3.912,8.728,0;3.8221,7.7257,0;5.0358,.5023,0;3.0028,2.2678,0;4.2423,6.0819,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7527,9.2822,0;6.5772,-.7884,0;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;6.4736,8.3036,0;6.4191,7.683,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;5.7486,9.4681,0;6.1983,9.0368,0;6.0215,7.0107,0;5.5005,6.6664,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;3.4165,8.6609,0;3.7365,9.1962,0;3.5666,7.2959,0;3.3464,7.8796,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7667,6.2364,0;4.7178,5.9274,0;4.3918,9.6282,0;7.0772,-.7869,0;5.0101,9.7108,0;6.6635,-1.2809,0;

Duplicates CHEMBL110104_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.sdf

Formula	C₂₅H₃₃Cl₂N₅
MW	474.48
InChIKey	LEWAYYDEOAIECO-QCIUUKBVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.6776
PSA	54.28
MR	146.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	386.33473
PM7_Total_Energy_ev	-4965.72833
PM7_Electronic_Energy_ev	-48092.97209
PM7_Dipole_Debye	11.87412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.242
PM7_LUMO_Energy_ev	-5.089
PM7_COSMO_Area_square_ang	456.2
PM7_COSMO_Volue_cubic_ang	569.89
PM7_Electron_Affinity_ev	5.089
PM7_Ionization_Energy_ev	13.242
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-9.1655
PM7_Electronigativity_ev	9.1655
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	10.303739758371151
OPENEYE_Name	5,6-dichloro-1-[[4-[[(1~{S})-1,4-diazepan-4-ium-1-yl]methyl]phenyl]methyl]-2-piperidin-1-ium-4-yl-benzimidazole
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)CN5CCC[NH2+]CC5
Canonical_SMILES	Clc1cc2c(cc1Cl)nc(n2Cc1ccc(cc1)CN1CC[NH2+]CCC1)C1CC[NH2+]CC1
InChI	1/C25H31Cl2N5/c26-21-14-23-24(15-22(21)27)32(25(30-23)20-6-9-29-10-7-20)17-19-4-2-18(3-5-19)16-31-12-1-8-28-11-13-31/h2-5,14-15,20,28-29H,1,6-13,16-17H2/p+2/fC25H33Cl2N5/h28-29H/q+2
InChI_3D	1S/C25H31Cl2N5/c26-21-14-23-24(15-22(21)27)32(25(30-23)20-6-9-29-10-7-20)17-19-4-2-18(3-5-19)16-31-12-1-8-28-11-13-31/h2-5,14-15,20,28-29H,1,6-13,16-17H2/p+2
AuxInfo	1/1/N:14,3,4,1,2,15,16,17,19,20,21,18,22,5,6,25,24,8,7,23,11,12,9,10,13,31,32,28,29,26,30,27/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;;s14;s14;s15;s16;;s21;s13s15s16;s7;s8;s9d13;s10s13s24;s17s21;s19s20;s18s22s25;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s28;s29;s28;s29;/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;6.0567,8.0276,0;5.9742,.848,0;4.8603,-.4822,0;5.7028,8.9702,0;5.5457,7.1644,0;6.7449,.2027,0;5.631,-1.1275,0;3.912,8.728,0;3.8221,7.7257,0;5.0358,.5023,0;3.0028,2.2678,0;4.2423,6.0819,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7527,9.2822,0;6.5772,-.7884,0;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;6.4736,8.3036,0;6.4191,7.683,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;5.7486,9.4681,0;6.1983,9.0368,0;6.0215,7.0107,0;5.5005,6.6664,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;3.4165,8.6609,0;3.7365,9.1962,0;3.5666,7.2959,0;3.3464,7.8796,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;3.7667,6.2364,0;4.7178,5.9274,0;4.3918,9.6282,0;7.0772,-.7869,0;5.0101,9.7108,0;6.6635,-1.2809,0;
Duplicates	CHEMBL110104_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110104_p7.sdf