CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199067_p7 (2542011)

Formula C₂₂H₂₄Cl₂N₅O₂S

MW 493.43

InChIKey UISRWLSAXIOCND-KIGNRSJWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 5.6384

PSA 113.16

MR 139.671

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.01111

PM7_Total_Energy_ev -5250.54035

PM7_Electronic_Energy_ev -44805.44171

PM7_Dipole_Debye 42.08503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 467.2

PM7_COSMO_Volue_cubic_ang 554.12

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 5.755

PM7_Global_Hardness_ev 2.8775

PM7_Global_Softness_ev 0.3475238922675934

PM7_Chemical_Potential_ev -7.0105

PM7_Electronigativity_ev 7.0105

PM7_Back_Donation_Energy_ev -0.719375

PM7_Electrophilicity_ev 8.539897523892268

OPENEYE_Name [4-amino-2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone

SMILES c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CC[NH+](CC4)C)N)Cl

Canonical_SMILES COc1cc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CC[NH+](CC1)C

InChI 1/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)13-6-7-16(17(12-13)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)/p+1/fC22H24Cl2N5O2S/h26,28H/q+1

InChI_3D 1S/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)13-6-7-16(17(12-13)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:21,22,1,4,5,2,3,19,20,17,18,6,8,11,12,9,10,7,16,13,14,15,31,32,26,27,23,25,24,28,29,30/E:(4,5)(8,9)(10,11)(14,15)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4d7;d5s7;;d13;;s7s13;;;s17;s18;;;s14d15;s8s17s18;s19s20s21;s14;s9s15;d16;s10s22;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;s27;s25;/rC:-3.8077,-2.4786,0;.0021,-1.9989,0;-.0023,-2.9989,0;-4.3929,-3.2895,0;-2.8079,-2.5834,0;1.7372,-2.0015,0;-2.9889,-4.309,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;-3.9886,-4.2041,0;-2.3935,-3.4991,0;-1.5903,-5.3308,0;-1.0953,-6.1997,0;-.0051,-4.9989,0;-2.5846,-5.2236,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;3.4737,-3.0091,0;-.1151,-5.9945,0;.8674,-.4976,0;.8674,1.5126,0;-1.506,-7.1114,0;.8631,-4.5027,0;-3.1745,-6.031,0;2.607,-3.5079,0;-.9213,-4.5872,0;-4.5773,-5.0125,0;-1.3989,-3.6034,0;-4.0118,-2.0222,0;-.4306,-1.7482,0;-.436,-3.2476,0;-4.8902,-3.2374,0;-2.5154,-2.178,0;2.1698,-1.7508,0;-.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;3.2243,-2.5757,0;3.7231,-3.4425,0;3.9071,-2.7597,0;-1.2139,-7.5172,0;-2.0035,-7.1615,0;1.295,-4.7547,0;1.1895,1.895,0;

Duplicates CHEMBL5199067_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.sdf

Formula	C₂₂H₂₄Cl₂N₅O₂S
MW	493.43
InChIKey	UISRWLSAXIOCND-KIGNRSJWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	5.6384
PSA	113.16
MR	139.671
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.01111
PM7_Total_Energy_ev	-5250.54035
PM7_Electronic_Energy_ev	-44805.44171
PM7_Dipole_Debye	42.08503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	467.2
PM7_COSMO_Volue_cubic_ang	554.12
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	5.755
PM7_Global_Hardness_ev	2.8775
PM7_Global_Softness_ev	0.3475238922675934
PM7_Chemical_Potential_ev	-7.0105
PM7_Electronigativity_ev	7.0105
PM7_Back_Donation_Energy_ev	-0.719375
PM7_Electrophilicity_ev	8.539897523892268
OPENEYE_Name	[4-amino-2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILES	c1cc(c(c(c1)Cl)C(=O)c2c(nc(s2)Nc3ccc(cc3OC)N4CC[NH+](CC4)C)N)Cl
Canonical_SMILES	COc1cc(ccc1Nc1nc(c(s1)C(=O)c1c(Cl)cccc1Cl)N)N1CC[NH+](CC1)C
InChI	1/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)13-6-7-16(17(12-13)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)/p+1/fC22H24Cl2N5O2S/h26,28H/q+1
InChI_3D	1S/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)13-6-7-16(17(12-13)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:21,22,1,4,5,2,3,19,20,17,18,6,8,11,12,9,10,7,16,13,14,15,31,32,26,27,23,25,24,28,29,30/E:(4,5)(8,9)(10,11)(14,15)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOSClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4d7;d5s7;;d13;;s7s13;;;s17;s18;;;s14d15;s8s17s18;s19s20s21;s14;s9s15;d16;s10s22;s13s15;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s26;s26;s27;s25;/rC:-3.8077,-2.4786,0;.0021,-1.9989,0;-.0023,-2.9989,0;-4.3929,-3.2895,0;-2.8079,-2.5834,0;1.7372,-2.0015,0;-2.9889,-4.309,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;-3.9886,-4.2041,0;-2.3935,-3.4991,0;-1.5903,-5.3308,0;-1.0953,-6.1997,0;-.0051,-4.9989,0;-2.5846,-5.2236,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;3.4737,-3.0091,0;-.1151,-5.9945,0;.8674,-.4976,0;.8674,1.5126,0;-1.506,-7.1114,0;.8631,-4.5027,0;-3.1745,-6.031,0;2.607,-3.5079,0;-.9213,-4.5872,0;-4.5773,-5.0125,0;-1.3989,-3.6034,0;-4.0118,-2.0222,0;-.4306,-1.7482,0;-.436,-3.2476,0;-4.8902,-3.2374,0;-2.5154,-2.178,0;2.1698,-1.7508,0;-.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;3.2243,-2.5757,0;3.7231,-3.4425,0;3.9071,-2.7597,0;-1.2139,-7.5172,0;-2.0035,-7.1615,0;1.295,-4.7547,0;1.1895,1.895,0;
Duplicates	CHEMBL5199067_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199067_p7.sdf