CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112045_p7 (13168)

Formula C₂₁H₂₇Cl₂N₄O

MW 422.38

InChIKey WSBKQPWJUUGCNS-PJAZWJKONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 4.9225

PSA 44.43

MR 119.434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.48381

PM7_Total_Energy_ev -4510.0564

PM7_Electronic_Energy_ev -39232.61905

PM7_Dipole_Debye 5.96865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.041

PM7_LUMO_Energy_ev -5.021

PM7_COSMO_Area_square_ang 432.36

PM7_COSMO_Volue_cubic_ang 501.9

PM7_Electron_Affinity_ev 5.021

PM7_Ionization_Energy_ev 12.041

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -8.531

PM7_Electronigativity_ev 8.531

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 10.367230911680911

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

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

Canonical_SMILES COCCCN(c1cc(C)[nH+]c2c1n(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/p+1/fC21H27Cl2N4O/h24H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.8677,-2.0037,0;

Duplicates CHEMBL112045_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.sdf

Formula	C₂₁H₂₇Cl₂N₄O
MW	422.38
InChIKey	WSBKQPWJUUGCNS-PJAZWJKONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	4.9225
PSA	44.43
MR	119.434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.48381
PM7_Total_Energy_ev	-4510.0564
PM7_Electronic_Energy_ev	-39232.61905
PM7_Dipole_Debye	5.96865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.041
PM7_LUMO_Energy_ev	-5.021
PM7_COSMO_Area_square_ang	432.36
PM7_COSMO_Volue_cubic_ang	501.9
PM7_Electron_Affinity_ev	5.021
PM7_Ionization_Energy_ev	12.041
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-8.531
PM7_Electronigativity_ev	8.531
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	10.367230911680911
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-(3-methoxypropyl)-1,5-dimethyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCC)CCCOC)n(n2)C)Cl)Cl
Canonical_SMILES	COCCCN(c1cc(C)[nH+]c2c1n(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/p+1/fC21H27Cl2N4O/h24H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.8677,-2.0037,0;
Duplicates	CHEMBL112045_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112045_p7.sdf