CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192162_p7 (2534527)

Formula C₂₁H₂₃Cl₂N₆OS

MW 478.42

InChIKey LTZPXHKJLWIAKG-DZIYPAIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.7241

PSA 115.96

MR 137.519

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.76024

PM7_Total_Energy_ev -5005.56248

PM7_Electronic_Energy_ev -41009.35673

PM7_Dipole_Debye 44.83509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 462.06

PM7_COSMO_Volue_cubic_ang 528.77

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 5.861

PM7_Global_Hardness_ev 2.9305

PM7_Global_Softness_ev 0.3412386964681795

PM7_Chemical_Potential_ev -7.0435

PM7_Electronigativity_ev 7.0435

PM7_Back_Donation_Energy_ev -0.732625

PM7_Electrophilicity_ev 8.464578101006655

OPENEYE_Name 4-amino-~{N}-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2c(nc(s2)Nc3ccc(cc3)N4CC[NH+](CC4)C)N)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)Nc1c(Cl)cccc1Cl)N

InChI 1/C21H22Cl2N6OS/c1-28-9-11-29(12-10-28)14-7-5-13(6-8-14)25-21-27-19(24)18(31-21)20(30)26-17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,27)(H,26,30)/p+1/fC21H23Cl2N6OS/h25-26,28H/q+1

InChI_3D 1S/C21H22Cl2N6OS/c1-28-9-11-29(12-10-28)14-7-5-13(6-8-14)25-21-27-19(24)18(31-21)20(30)26-17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,27)(H,26,30)/p+1

AuxInfo 1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,9,8,11,12,10,13,14,16,15,30,31,25,26,27,22,24,23,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+NNNOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;;d13;;s13;;;s17;s18;;s14d15;s8s17s18;s19s20s21;s14;s9s15;s10s16;d16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;s27;s24;/rC:5.4569,-9.9654,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.0386,-9.1519,0;4.4567,-9.865,0;.8674,-1.4976,0;.8674,-3.508,0;4.63,-8.1387,0;5.6302,-8.2391,0;4.0382,-8.9511,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;2.6406,-7.933,0;1.8394,-6.0068,0;6.2154,-7.4282,0;3.0432,-8.8512,0;5.6631,-10.4209,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;6.5361,-9.2019,0;4.1659,-10.2717,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;4.5149,-6.8208,0;1.1895,1.895,0;

Duplicates CHEMBL5192162_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.sdf

Formula	C₂₁H₂₃Cl₂N₆OS
MW	478.42
InChIKey	LTZPXHKJLWIAKG-DZIYPAIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.7241
PSA	115.96
MR	137.519
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.76024
PM7_Total_Energy_ev	-5005.56248
PM7_Electronic_Energy_ev	-41009.35673
PM7_Dipole_Debye	44.83509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	462.06
PM7_COSMO_Volue_cubic_ang	528.77
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	5.861
PM7_Global_Hardness_ev	2.9305
PM7_Global_Softness_ev	0.3412386964681795
PM7_Chemical_Potential_ev	-7.0435
PM7_Electronigativity_ev	7.0435
PM7_Back_Donation_Energy_ev	-0.732625
PM7_Electrophilicity_ev	8.464578101006655
OPENEYE_Name	4-amino-~{N}-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2c(nc(s2)Nc3ccc(cc3)N4CC[NH+](CC4)C)N)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)Nc1c(Cl)cccc1Cl)N
InChI	1/C21H22Cl2N6OS/c1-28-9-11-29(12-10-28)14-7-5-13(6-8-14)25-21-27-19(24)18(31-21)20(30)26-17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,27)(H,26,30)/p+1/fC21H23Cl2N6OS/h25-26,28H/q+1
InChI_3D	1S/C21H22Cl2N6OS/c1-28-9-11-29(12-10-28)14-7-5-13(6-8-14)25-21-27-19(24)18(31-21)20(30)26-17-15(22)3-2-4-16(17)23/h2-8H,9-12,24H2,1H3,(H,25,27)(H,26,30)/p+1
AuxInfo	1/1/N:21,1,6,7,4,5,2,3,19,20,17,18,9,8,11,12,10,13,14,16,15,30,31,25,26,27,22,24,23,28,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+NNNOSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s4d5;;s6d10;d7s10;;d13;;s13;;;s17;s18;;s14d15;s8s17s18;s19s20s21;s14;s9s15;s10s16;d16;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;s25;s26;s27;s24;/rC:5.4569,-9.9654,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.0386,-9.1519,0;4.4567,-9.865,0;.8674,-1.4976,0;.8674,-3.508,0;4.63,-8.1387,0;5.6302,-8.2391,0;4.0382,-8.9511,0;2.8187,-6.2102,0;3.3199,-5.3448,0;1.7334,-5.008,0;3.227,-7.123,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;2.6489,-4.6015,0;.8674,-.4976,0;.8674,1.5126,0;4.3144,-5.2402,0;.8674,-4.508,0;4.2217,-7.2258,0;2.6406,-7.933,0;1.8394,-6.0068,0;6.2154,-7.4282,0;3.0432,-8.8512,0;5.6631,-10.4209,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;6.5361,-9.2019,0;4.1659,-10.2717,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.5178,-4.7835,0;4.6083,-5.6448,0;.4344,-4.758,0;4.5149,-6.8208,0;1.1895,1.895,0;
Duplicates	CHEMBL5192162_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192162_p7.sdf