CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112045_p0 (13167)

Formula C₂₁H₂₆Cl₂N₄O

MW 421.37

InChIKey WSBKQPWJUUGCNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.5034

PSA 43.18

MR 118.539

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.25417

PM7_Total_Energy_ev -4502.55989

PM7_Electronic_Energy_ev -38657.85418

PM7_Dipole_Debye 7.87599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 436.22

PM7_COSMO_Volue_cubic_ang 503.77

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.7143970737913485

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-(3-methoxypropyl)-1,5-dimethyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc(n3)C)N(CCC)CCCOC)n(n2)C)Cl)Cl

Canonical_SMILES COCCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)CCC

InChI 1/C21H26Cl2N4O/c1-5-9-27(10-6-11-28-4)18-12-14(2)24-20-19(25-26(3)21(18)20)16-8-7-15(22)13-17(16)23/h7-8,12-13H,5-6,9-11H2,1-4H3

InChI_3D 1S/C21H26Cl2N4O/c1-5-9-27(10-6-11-28-4)18-12-14(2)24-20-19(25-26(3)21(18)20)16-8-7-15(22)13-17(16)23/h7-8,12-13H,5-6,9-11H2,1-4H3

AuxInfo 1/0/N:14,13,15,16,17,18,2,1,19,20,21,3,4,12,9,5,10,8,11,6,7,27,28,22,23,24,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;;s17;s18;s18;s6d12;d11;s7s15s23;s8s19s20;s16s21;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;.734,3.74,0;3.2346,1.9753,0;-3.4621,4.0079,0;1.234,2.8739,0;-.8641,2.5079,0;1.734,2.0079,0;.002,2.0079,0;-1.7301,3.0079,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,1.5079,0;-2.5961,3.5079,0;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;1.167,3.99,0;.301,3.49,0;.484,4.173,0;2.7591,2.1299,0;3.3892,2.4509,0;3.7102,1.8208,0;-3.2121,4.4409,0;-3.7121,3.5749,0;-3.8951,4.2579,0;.801,2.6239,0;1.667,3.1239,0;-.6141,2.9409,0;-1.1141,2.0749,0;2.167,2.2579,0;1.984,1.5749,0;-.248,1.5749,0;.252,2.4409,0;-1.4801,3.4409,0;-1.9801,2.5749,0;

Duplicates CHEMBL112045_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.sdf

Formula	C₂₁H₂₆Cl₂N₄O
MW	421.37
InChIKey	WSBKQPWJUUGCNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.5034
PSA	43.18
MR	118.539
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.25417
PM7_Total_Energy_ev	-4502.55989
PM7_Electronic_Energy_ev	-38657.85418
PM7_Dipole_Debye	7.87599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	436.22
PM7_COSMO_Volue_cubic_ang	503.77
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.7143970737913485
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-(3-methoxypropyl)-1,5-dimethyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc(n3)C)N(CCC)CCCOC)n(n2)C)Cl)Cl
Canonical_SMILES	COCCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)CCC
InChI	1/C21H26Cl2N4O/c1-5-9-27(10-6-11-28-4)18-12-14(2)24-20-19(25-26(3)21(18)20)16-8-7-15(22)13-17(16)23/h7-8,12-13H,5-6,9-11H2,1-4H3
InChI_3D	1S/C21H26Cl2N4O/c1-5-9-27(10-6-11-28-4)18-12-14(2)24-20-19(25-26(3)21(18)20)16-8-7-15(22)13-17(16)23/h7-8,12-13H,5-6,9-11H2,1-4H3
AuxInfo	1/0/N:14,13,15,16,17,18,2,1,19,20,21,3,4,12,9,5,10,8,11,6,7,27,28,22,23,24,25,26/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;;s17;s18;s18;s6d12;d11;s7s15s23;s8s19s20;s16s21;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/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;.734,3.74,0;3.2346,1.9753,0;-3.4621,4.0079,0;1.234,2.8739,0;-.8641,2.5079,0;1.734,2.0079,0;.002,2.0079,0;-1.7301,3.0079,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,1.5079,0;-2.5961,3.5079,0;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;1.167,3.99,0;.301,3.49,0;.484,4.173,0;2.7591,2.1299,0;3.3892,2.4509,0;3.7102,1.8208,0;-3.2121,4.4409,0;-3.7121,3.5749,0;-3.8951,4.2579,0;.801,2.6239,0;1.667,3.1239,0;-.6141,2.9409,0;-1.1141,2.0749,0;2.167,2.2579,0;1.984,1.5749,0;-.248,1.5749,0;.252,2.4409,0;-1.4801,3.4409,0;-1.9801,2.5749,0;
Duplicates	CHEMBL112045_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p0.sdf