CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112057_p7 (13183)

Formula C₂₁H₂₇Cl₂N₄S

MW 438.44

InChIKey OCURVGWXYUOOHL-KWXNQMLMNA-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 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 6.61

logP 5.6391

PSA 60.5

MR 125.94

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.00762

PM7_Total_Energy_ev -4391.93003

PM7_Electronic_Energy_ev -38952.18514

PM7_Dipole_Debye 7.39621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.847

PM7_LUMO_Energy_ev -5.021

PM7_COSMO_Area_square_ang 442.94

PM7_COSMO_Volue_cubic_ang 519.73

PM7_Electron_Affinity_ev 5.021

PM7_Ionization_Energy_ev 10.847

PM7_Energy_Gap_ev 5.826

PM7_Global_Hardness_ev 2.913

PM7_Global_Softness_ev 0.3432887058015791

PM7_Chemical_Potential_ev -7.934

PM7_Electronigativity_ev 7.934

PM7_Back_Donation_Energy_ev -0.72825

PM7_Electrophilicity_ev 10.804729831788535

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

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

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

InChI 1/C21H26Cl2N4S/c1-5-6-9-27(10-11-28-4)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/fC21H27Cl2N4S/h24H/q+1

InChI_3D 1S/C21H26Cl2N4S/c1-5-6-9-27(10-11-28-4)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+NNNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;;s20;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;4.3321,4.2579,0;3.0028,1.262,0;-2.5961,4.2579,0;3.4661,3.7579,0;2.6001,3.2579,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;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;4.5821,3.8249,0;4.0821,4.6909,0;4.7651,4.5079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;3.2161,4.1909,0;3.7161,3.3249,0;2.3501,3.6909,0;2.8501,2.8249,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;

Duplicates CHEMBL112057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.sdf

Formula	C₂₁H₂₇Cl₂N₄S
MW	438.44
InChIKey	OCURVGWXYUOOHL-KWXNQMLMNA-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	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	6.61
logP	5.6391
PSA	60.5
MR	125.94
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.00762
PM7_Total_Energy_ev	-4391.93003
PM7_Electronic_Energy_ev	-38952.18514
PM7_Dipole_Debye	7.39621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.847
PM7_LUMO_Energy_ev	-5.021
PM7_COSMO_Area_square_ang	442.94
PM7_COSMO_Volue_cubic_ang	519.73
PM7_Electron_Affinity_ev	5.021
PM7_Ionization_Energy_ev	10.847
PM7_Energy_Gap_ev	5.826
PM7_Global_Hardness_ev	2.913
PM7_Global_Softness_ev	0.3432887058015791
PM7_Chemical_Potential_ev	-7.934
PM7_Electronigativity_ev	7.934
PM7_Back_Donation_Energy_ev	-0.72825
PM7_Electrophilicity_ev	10.804729831788535
OPENEYE_Name	~{N}-butyl-3-(2,4-dichlorophenyl)-1,5-dimethyl-~{N}-(2-methylsulfanylethyl)pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CCCC)CCSC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CCSC
InChI	1/C21H26Cl2N4S/c1-5-6-9-27(10-11-28-4)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/fC21H27Cl2N4S/h24H/q+1
InChI_3D	1S/C21H26Cl2N4S/c1-5-6-9-27(10-11-28-4)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+NNNSClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;;s20;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;4.3321,4.2579,0;3.0028,1.262,0;-2.5961,4.2579,0;3.4661,3.7579,0;2.6001,3.2579,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;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;4.5821,3.8249,0;4.0821,4.6909,0;4.7651,4.5079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;3.2161,4.1909,0;3.7161,3.3249,0;2.3501,3.6909,0;2.8501,2.8249,0;1.484,3.1909,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;
Duplicates	CHEMBL112057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112057_p7.sdf