CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112031_p7 (13152)

Formula C₁₉H₂₃Cl₂N₄

MW 378.32

InChIKey XPTGULXVJOXTHC-BEBOJYSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

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 6.04

logP 4.9059

PSA 35.2

MR 108.735

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.60849

PM7_Total_Energy_ev -3915.43257

PM7_Electronic_Energy_ev -32723.93299

PM7_Dipole_Debye 9.17122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.02

PM7_LUMO_Energy_ev -5.039

PM7_COSMO_Area_square_ang 382.08

PM7_COSMO_Volue_cubic_ang 446.54

PM7_Electron_Affinity_ev 5.039

PM7_Ionization_Energy_ev 12.02

PM7_Energy_Gap_ev 6.981

PM7_Global_Hardness_ev 3.4905

PM7_Global_Softness_ev 0.28649190660363844

PM7_Chemical_Potential_ev -8.5295

PM7_Electronigativity_ev 8.5295

PM7_Back_Donation_Energy_ev -0.872625

PM7_Electrophilicity_ev 10.421482631428162

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

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

Canonical_SMILES CCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC

InChI 1/C19H22Cl2N4/c1-5-9-25(6-2)16-10-12(3)22-18-17(23-24(4)19(16)18)14-8-7-13(20)11-15(14)21/h7-8,10-11H,5-6,9H2,1-4H3/p+1/fC19H23Cl2N4/h22H/q+1

InChI_3D 1S/C19H22Cl2N4/c1-5-9-25(6-2)16-10-12(3)22-18-17(23-24(4)19(16)18)14-8-7-13(20)11-15(14)21/h7-8,10-11H,5-6,9H2,1-4H3/p+1

AuxInfo 1/1/N:14,15,13,16,17,18,2,1,19,3,4,12,9,5,10,8,11,6,7,24,25,20,21,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s15;s17;s6d12;d11;s7s16s21;s8s18s19;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;/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;-1.7301,3.7579,0;1.234,3.6239,0;3.0028,1.262,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;.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;-1.4801,4.1909,0;-1.9801,3.3249,0;-2.1631,4.0079,0;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;

Duplicates CHEMBL112031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.sdf

Formula	C₁₉H₂₃Cl₂N₄
MW	378.32
InChIKey	XPTGULXVJOXTHC-BEBOJYSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
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	6.04
logP	4.9059
PSA	35.2
MR	108.735
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.60849
PM7_Total_Energy_ev	-3915.43257
PM7_Electronic_Energy_ev	-32723.93299
PM7_Dipole_Debye	9.17122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.02
PM7_LUMO_Energy_ev	-5.039
PM7_COSMO_Area_square_ang	382.08
PM7_COSMO_Volue_cubic_ang	446.54
PM7_Electron_Affinity_ev	5.039
PM7_Ionization_Energy_ev	12.02
PM7_Energy_Gap_ev	6.981
PM7_Global_Hardness_ev	3.4905
PM7_Global_Softness_ev	0.28649190660363844
PM7_Chemical_Potential_ev	-8.5295
PM7_Electronigativity_ev	8.5295
PM7_Back_Donation_Energy_ev	-0.872625
PM7_Electrophilicity_ev	10.421482631428162
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-ethyl-1,5-dimethyl-~{N}-propyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CC)CCC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC
InChI	1/C19H22Cl2N4/c1-5-9-25(6-2)16-10-12(3)22-18-17(23-24(4)19(16)18)14-8-7-13(20)11-15(14)21/h7-8,10-11H,5-6,9H2,1-4H3/p+1/fC19H23Cl2N4/h22H/q+1
InChI_3D	1S/C19H22Cl2N4/c1-5-9-25(6-2)16-10-12(3)22-18-17(23-24(4)19(16)18)14-8-7-13(20)11-15(14)21/h7-8,10-11H,5-6,9H2,1-4H3/p+1
AuxInfo	1/1/N:14,15,13,16,17,18,2,1,19,3,4,12,9,5,10,8,11,6,7,24,25,20,21,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s15;s17;s6d12;d11;s7s16s21;s8s18s19;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;/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;-1.7301,3.7579,0;1.234,3.6239,0;3.0028,1.262,0;-.8641,3.2579,0;1.734,2.7579,0;.002,2.7579,0;.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;-1.4801,4.1909,0;-1.9801,3.3249,0;-2.1631,4.0079,0;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.1141,2.8249,0;-.6141,3.6909,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;.8677,-2.0037,0;
Duplicates	CHEMBL112031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112031_p7.sdf