CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112151_p7 (13296)

Formula C₂₄H₃₃Cl₂N₄

MW 448.46

InChIKey JFEDJHKUIRJMDH-RGNNWPPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.45

logP 7.1201

PSA 35.2

MR 132.77

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.74942

PM7_Total_Energy_ev -4665.4143

PM7_Electronic_Energy_ev -44563.94854

PM7_Dipole_Debye 6.08679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.885

PM7_LUMO_Energy_ev -4.891

PM7_COSMO_Area_square_ang 472.19

PM7_COSMO_Volue_cubic_ang 559.74

PM7_Electron_Affinity_ev 4.891

PM7_Ionization_Energy_ev 11.885

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -8.388

PM7_Electronigativity_ev 8.388

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 10.059843294252216

OPENEYE_Name ~{N},~{N}-dibutyl-3-(2,4-dichlorophenyl)-1-isopropyl-5-methyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCC)CCCC)n(n2)C(C)C)Cl)Cl

Canonical_SMILES CCCCN(c1cc(C)[nH+]c2c1n(nc2c1ccc(cc1Cl)Cl)C(C)C)CCCC

InChI 1/C24H32Cl2N4/c1-6-8-12-29(13-9-7-2)21-14-17(5)27-23-22(28-30(16(3)4)24(21)23)19-11-10-18(25)15-20(19)26/h10-11,14-16H,6-9,12-13H2,1-5H3/p+1/fC24H33Cl2N4/h27H/q+1

InChI_3D 1S/C24H32Cl2N4/c1-6-8-12-29(13-9-7-2)21-14-17(5)27-23-22(28-30(16(3)4)24(21)23)19-11-10-18(25)15-20(19)26/h10-11,14-16H,6-9,12-13H2,1-5H3/p+1

AuxInfo 1/1/N:14,15,16,17,13,18,19,20,21,2,1,22,23,3,4,24,12,9,5,10,8,11,6,7,29,30,25,26,28,27/E:(1,2)(3,4)(6,7)(8,9)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;;s14;s15;s18;s19;s20;s21;s16s17;s6d12;d11;s7s24s26;s8s22s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;1.6001,4.99,0;-2.5961,4.2579,0;3.3119,2.2131,0;3.9539,.953,0;2.1001,4.1239,0;-1.7301,3.7579,0;2.6001,3.2579,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;3.0028,1.262,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.0331,5.24,0;1.167,4.74,0;1.3501,5.423,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.667,3.8739,0;2.5331,4.3739,0;-1.9801,3.3249,0;-1.4801,4.1909,0;3.0331,3.5079,0;2.8501,2.8249,0;-1.1141,2.8249,0;-.6141,3.6909,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;2.5273,1.4166,0;.8677,-2.0037,0;

Duplicates CHEMBL112151_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.sdf

Formula	C₂₄H₃₃Cl₂N₄
MW	448.46
InChIKey	JFEDJHKUIRJMDH-RGNNWPPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.45
logP	7.1201
PSA	35.2
MR	132.77
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.74942
PM7_Total_Energy_ev	-4665.4143
PM7_Electronic_Energy_ev	-44563.94854
PM7_Dipole_Debye	6.08679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.885
PM7_LUMO_Energy_ev	-4.891
PM7_COSMO_Area_square_ang	472.19
PM7_COSMO_Volue_cubic_ang	559.74
PM7_Electron_Affinity_ev	4.891
PM7_Ionization_Energy_ev	11.885
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-8.388
PM7_Electronigativity_ev	8.388
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	10.059843294252216
OPENEYE_Name	~{N},~{N}-dibutyl-3-(2,4-dichlorophenyl)-1-isopropyl-5-methyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCC)CCCC)n(n2)C(C)C)Cl)Cl
Canonical_SMILES	CCCCN(c1cc(C)[nH+]c2c1n(nc2c1ccc(cc1Cl)Cl)C(C)C)CCCC
InChI	1/C24H32Cl2N4/c1-6-8-12-29(13-9-7-2)21-14-17(5)27-23-22(28-30(16(3)4)24(21)23)19-11-10-18(25)15-20(19)26/h10-11,14-16H,6-9,12-13H2,1-5H3/p+1/fC24H33Cl2N4/h27H/q+1
InChI_3D	1S/C24H32Cl2N4/c1-6-8-12-29(13-9-7-2)21-14-17(5)27-23-22(28-30(16(3)4)24(21)23)19-11-10-18(25)15-20(19)26/h10-11,14-16H,6-9,12-13H2,1-5H3/p+1
AuxInfo	1/1/N:14,15,16,17,13,18,19,20,21,2,1,22,23,3,4,24,12,9,5,10,8,11,6,7,29,30,25,26,28,27/E:(1,2)(3,4)(6,7)(8,9)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;;s14;s15;s18;s19;s20;s21;s16s17;s6d12;d11;s7s24s26;s8s22s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;1.6001,4.99,0;-2.5961,4.2579,0;3.3119,2.2131,0;3.9539,.953,0;2.1001,4.1239,0;-1.7301,3.7579,0;2.6001,3.2579,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;3.0028,1.262,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.0331,5.24,0;1.167,4.74,0;1.3501,5.423,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;4.1084,1.4285,0;3.7994,.4775,0;4.4294,.7985,0;1.667,3.8739,0;2.5331,4.3739,0;-1.9801,3.3249,0;-1.4801,4.1909,0;3.0331,3.5079,0;2.8501,2.8249,0;-1.1141,2.8249,0;-.6141,3.6909,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;2.5273,1.4166,0;.8677,-2.0037,0;
Duplicates	CHEMBL112151_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112151_p7.sdf