CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109931_p0 (10709)

Formula C₂₆H₃₇Cl₂N₇

MW 518.53

InChIKey ZYHFSYMFAQMVSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 5.2877

PSA 97.16

MR 149.219

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.27036

PM7_Total_Energy_ev -5529.01086

PM7_Electronic_Energy_ev -53056.35054

PM7_Dipole_Debye 9.26877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 538.9

PM7_COSMO_Volue_cubic_ang 635.67

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.981073056621881

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

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCN(CCN)CCN

Canonical_SMILES NCCN(CCN)CCNCc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1

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

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

AuxInfo 1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2907,3.4239,0;2.6406,3.9601,0;4.6013,4.3799,0;2.9513,4.9161,0;.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;8.824,6.1703,0;8.1039,9.5587,0;5.5295,7.2408,0;8.1549,6.9134,0;7.7948,8.6076,0;6.5076,7.4487,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;9.4931,5.4271,0;8.4129,10.5097,0;4.5513,7.033,0;7.4858,7.6566,0;-.8653,-.5012,0;-.8675,1.5033,0;4.6247,3.0519,0;2.1517,3.8555,0;5.0907,4.4824,0;2.6156,5.2867,0;.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;4.7178,5.9274,0;3.7667,6.2364,0;8.4524,5.8357,0;9.1956,6.5048,0;8.5794,9.4042,0;7.6284,9.7132,0;5.4255,7.7299,0;5.6334,6.7518,0;8.5265,7.248,0;7.7833,6.5789,0;7.3193,8.7622,0;8.2703,8.4531,0;6.6116,6.9596,0;6.4037,7.9378,0;6.9605,-1.1094,0;9.3386,4.9516,0;9.9822,5.531,0;8.902,10.6137,0;8.0784,10.8813,0;4.2168,7.4046,0;

Duplicates CHEMBL109931_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.sdf

Formula	C₂₆H₃₇Cl₂N₇
MW	518.53
InChIKey	ZYHFSYMFAQMVSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	5.2877
PSA	97.16
MR	149.219
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.27036
PM7_Total_Energy_ev	-5529.01086
PM7_Electronic_Energy_ev	-53056.35054
PM7_Dipole_Debye	9.26877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	538.9
PM7_COSMO_Volue_cubic_ang	635.67
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.981073056621881
OPENEYE_Name	~{N}'-(2-aminoethyl)-~{N}'-[2-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methylamino]ethyl]ethane-1,2-diamine
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CCNCC4)Cl)Cl)CNCCN(CCN)CCN
Canonical_SMILES	NCCN(CCN)CCNCc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CCNCC1
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
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
AuxInfo	1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2907,3.4239,0;2.6406,3.9601,0;4.6013,4.3799,0;2.9513,4.9161,0;.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;8.824,6.1703,0;8.1039,9.5587,0;5.5295,7.2408,0;8.1549,6.9134,0;7.7948,8.6076,0;6.5076,7.4487,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;9.4931,5.4271,0;8.4129,10.5097,0;4.5513,7.033,0;7.4858,7.6566,0;-.8653,-.5012,0;-.8675,1.5033,0;4.6247,3.0519,0;2.1517,3.8555,0;5.0907,4.4824,0;2.6156,5.2867,0;.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;4.7178,5.9274,0;3.7667,6.2364,0;8.4524,5.8357,0;9.1956,6.5048,0;8.5794,9.4042,0;7.6284,9.7132,0;5.4255,7.7299,0;5.6334,6.7518,0;8.5265,7.248,0;7.7833,6.5789,0;7.3193,8.7622,0;8.2703,8.4531,0;6.6116,6.9596,0;6.4037,7.9378,0;6.9605,-1.1094,0;9.3386,4.9516,0;9.9822,5.531,0;8.902,10.6137,0;8.0784,10.8813,0;4.2168,7.4046,0;
Duplicates	CHEMBL109931_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109931_p0.sdf