CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111788_p0_t0 (12879)

Formula C₂₅H₂₈Cl₂N₆

MW 483.44

InChIKey CANIQNSGHHQOOR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.6335

PSA 70.56

MR 138.313

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.50262

PM7_Total_Energy_ev -5098.54035

PM7_Electronic_Energy_ev -46181.76176

PM7_Dipole_Debye 7.52426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 481.76

PM7_COSMO_Volue_cubic_ang 570.74

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.9557658257972395

OPENEYE_Name ~{N}-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]-2-(1~{H}-imidazol-4-yl)ethanamine

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCc5c[nH]cn5

Canonical_SMILES Clc1cc2nc(n(c2cc1Cl)Cc1ccc(cc1)CNCCc1c[nH]cn1)C1CCNCC1

InChI 1/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/f/h30H

InChI_3D 1S/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)

AuxInfo 1/1/N:3,4,1,2,17,18,24,19,20,25,5,6,23,7,22,8,10,9,21,15,13,14,11,12,16,32,33,30,31,28,26,27,29/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;d6s11;s5;s6d13;d7;;;;s17;s18;s16s17s18;s9;s10;s15;s24;d8s15;s11d16;s7s8;s12s16s22;s19s20;s23s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;/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;1.5493,9.1593,0;1.884,10.7439,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.544,9.2625,0;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;3.2131,8.5193,0;3.8822,7.7761,0;2.7509,10.2423,0;2.6938,-.3126,0;1.1382,10.0711,0;2.6938,1.3168,0;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;1.3,8.7259,0;1.8317,11.2412,0;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;3.5847,8.8539,0;2.8415,8.1847,0;4.2538,8.1107,0;3.5106,7.4416,0;.6488,10.1737,0;6.9605,-1.1094,0;5.0404,7.1369,0;

Duplicates CHEMBL111788_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.sdf

Formula	C₂₅H₂₈Cl₂N₆
MW	483.44
InChIKey	CANIQNSGHHQOOR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.6335
PSA	70.56
MR	138.313
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.50262
PM7_Total_Energy_ev	-5098.54035
PM7_Electronic_Energy_ev	-46181.76176
PM7_Dipole_Debye	7.52426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	481.76
PM7_COSMO_Volue_cubic_ang	570.74
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.9557658257972395
OPENEYE_Name	~{N}-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]-2-(1~{H}-imidazol-4-yl)ethanamine
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCc5c[nH]cn5
Canonical_SMILES	Clc1cc2nc(n(c2cc1Cl)Cc1ccc(cc1)CNCCc1c[nH]cn1)C1CCNCC1
InChI	1/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/f/h30H
InChI_3D	1S/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)
AuxInfo	1/1/N:3,4,1,2,17,18,24,19,20,25,5,6,23,7,22,8,10,9,21,15,13,14,11,12,16,32,33,30,31,28,26,27,29/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;d6s11;s5;s6d13;d7;;;;s17;s18;s16s17s18;s9;s10;s15;s24;d8s15;s11d16;s7s8;s12s16s22;s19s20;s23s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;/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;1.5493,9.1593,0;1.884,10.7439,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.544,9.2625,0;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;3.2131,8.5193,0;3.8822,7.7761,0;2.7509,10.2423,0;2.6938,-.3126,0;1.1382,10.0711,0;2.6938,1.3168,0;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;1.3,8.7259,0;1.8317,11.2412,0;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;3.5847,8.8539,0;2.8415,8.1847,0;4.2538,8.1107,0;3.5106,7.4416,0;.6488,10.1737,0;6.9605,-1.1094,0;5.0404,7.1369,0;
Duplicates	CHEMBL111788_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p0_t0.sdf