CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109286_p0 (9968)

Formula C₂₈H₃₉Cl₂N₅

MW 516.56

InChIKey DEWJJUSWXKNBEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 7.6673

PSA 67.9

MR 153.23

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.26055

PM7_Total_Energy_ev -5430.45452

PM7_Electronic_Energy_ev -51295.3921

PM7_Dipole_Debye 7.24249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 555.04

PM7_COSMO_Volue_cubic_ang 645.06

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.9917412759643915

OPENEYE_Name ~{N}'-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]octane-1,8-diamine

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCCCCCCCN

Canonical_SMILES NCCCCCCCCNCc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1

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

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

AuxInfo 1/0/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)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.2058,10.7488,0;1.8749,10.0056,0;.5367,11.492,0;2.544,9.2625,0;-.1324,12.2351,0;3.2131,8.5193,0;-.8015,12.9783,0;3.8822,7.7761,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-1.4706,13.7215,0;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;.8342,10.4143,0;1.5774,11.0834,0;2.2465,10.3402,0;1.5033,9.6711,0;.1651,11.1574,0;.9083,11.8265,0;2.9156,9.597,0;2.1724,8.9279,0;-.504,11.9006,0;.2392,12.5697,0;3.5847,8.8539,0;2.8415,8.1847,0;-1.1731,12.6438,0;-.4299,13.3129,0;4.2538,8.1107,0;3.5106,7.4416,0;6.9605,-1.1094,0;-1.9597,13.6175,0;-1.3161,14.197,0;5.0404,7.1369,0;

Duplicates CHEMBL109286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.sdf

Formula	C₂₈H₃₉Cl₂N₅
MW	516.56
InChIKey	DEWJJUSWXKNBEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	7.6673
PSA	67.9
MR	153.23
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.26055
PM7_Total_Energy_ev	-5430.45452
PM7_Electronic_Energy_ev	-51295.3921
PM7_Dipole_Debye	7.24249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	555.04
PM7_COSMO_Volue_cubic_ang	645.06
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.9917412759643915
OPENEYE_Name	~{N}'-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]octane-1,8-diamine
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCCCCCCCN
Canonical_SMILES	NCCCCCCCCNCc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1
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
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
AuxInfo	1/0/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)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.2058,10.7488,0;1.8749,10.0056,0;.5367,11.492,0;2.544,9.2625,0;-.1324,12.2351,0;3.2131,8.5193,0;-.8015,12.9783,0;3.8822,7.7761,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-1.4706,13.7215,0;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;.8342,10.4143,0;1.5774,11.0834,0;2.2465,10.3402,0;1.5033,9.6711,0;.1651,11.1574,0;.9083,11.8265,0;2.9156,9.597,0;2.1724,8.9279,0;-.504,11.9006,0;.2392,12.5697,0;3.5847,8.8539,0;2.8415,8.1847,0;-1.1731,12.6438,0;-.4299,13.3129,0;4.2538,8.1107,0;3.5106,7.4416,0;6.9605,-1.1094,0;-1.9597,13.6175,0;-1.3161,14.197,0;5.0404,7.1369,0;
Duplicates	CHEMBL109286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109286_p0.sdf