CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190052_p0 (2532220)

Formula C₂₄H₂₆ClN₅O₂S

MW 484.01

InChIKey KLNQHOMCWQMHMR-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.3787

PSA 105.81

MR 141.027

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.88304

PM7_Total_Energy_ev -5262.95273

PM7_Electronic_Energy_ev -43767.72284

PM7_Dipole_Debye 4.17742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 492.38

PM7_COSMO_Volue_cubic_ang 564.03

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.4731231422505306

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]thiazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl

InChI 1/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/f/h27-28H

InChI_3D 1S/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)

AuxInfo 1/1/N:22,23,1,4,7,5,6,2,3,18,19,20,21,8,24,11,10,9,13,14,12,16,17,15,33,25,28,29,26,27,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4;d11;d7s12;d8;;s9;s14;;;s18;s19;s11;;s10;s8d15;s18s19s23;s20s21s24;s12s17;s15s16;d16;d17;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:2.4329,13.7263,0;1.7349,5.0255,0;-.0001,5.0255,0;1.4376,13.8233,0;1.7349,4.0203,0;-.0001,4.0203,0;2.846,12.81,0;-.5002,9.5653,0;.8674,5.523,0;.8674,3.5126,0;.8512,13.0133,0;1.2643,12.0969,0;2.2638,11.9906,0;.4998,9.564,0;.0014,8.023,0;.8674,6.523,0;1.0862,10.374,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1437,13.1146,0;.8674,-1.4976,0;.8674,2.5126,0;-.8084,8.6125,0;.8674,-.4976,0;.8674,1.5126,0;.6779,11.2869,0;.0014,7.023,0;1.7334,7.023,0;2.0809,10.2712,0;.8134,8.6142,0;2.6748,11.0789,0;2.7243,14.1326,0;2.1675,5.2761,0;-.4327,5.2761,0;1.2321,14.2792,0;2.1686,3.7716,0;-.4338,3.7716,0;3.3436,12.7615,0;-.7941,9.9698,0;-.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;-.1943,12.6172,0;-.093,13.612,0;-.6411,13.1653,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.1806,11.3383,0;-.4316,6.773,0;

Duplicates CHEMBL5190052_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.sdf

Formula	C₂₄H₂₆ClN₅O₂S
MW	484.01
InChIKey	KLNQHOMCWQMHMR-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.3787
PSA	105.81
MR	141.027
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.88304
PM7_Total_Energy_ev	-5262.95273
PM7_Electronic_Energy_ev	-43767.72284
PM7_Dipole_Debye	4.17742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	492.38
PM7_COSMO_Volue_cubic_ang	564.03
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.4731231422505306
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]thiazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
InChI	1/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)/f/h27-28H
InChI_3D	1S/C24H26ClN5O2S/c1-16-4-3-5-19(25)21(16)27-23(32)20-14-26-24(33-20)28-22(31)18-8-6-17(7-9-18)15-30-12-10-29(2)11-13-30/h3-9,14H,10-13,15H2,1-2H3,(H,27,32)(H,26,28,31)
AuxInfo	1/1/N:22,23,1,4,7,5,6,2,3,18,19,20,21,8,24,11,10,9,13,14,12,16,17,15,33,25,28,29,26,27,30,31,32/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4;d11;d7s12;d8;;s9;s14;;;s18;s19;s11;;s10;s8d15;s18s19s23;s20s21s24;s12s17;s15s16;d16;d17;s14s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:2.4329,13.7263,0;1.7349,5.0255,0;-.0001,5.0255,0;1.4376,13.8233,0;1.7349,4.0203,0;-.0001,4.0203,0;2.846,12.81,0;-.5002,9.5653,0;.8674,5.523,0;.8674,3.5126,0;.8512,13.0133,0;1.2643,12.0969,0;2.2638,11.9906,0;.4998,9.564,0;.0014,8.023,0;.8674,6.523,0;1.0862,10.374,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.1437,13.1146,0;.8674,-1.4976,0;.8674,2.5126,0;-.8084,8.6125,0;.8674,-.4976,0;.8674,1.5126,0;.6779,11.2869,0;.0014,7.023,0;1.7334,7.023,0;2.0809,10.2712,0;.8134,8.6142,0;2.6748,11.0789,0;2.7243,14.1326,0;2.1675,5.2761,0;-.4327,5.2761,0;1.2321,14.2792,0;2.1686,3.7716,0;-.4338,3.7716,0;3.3436,12.7615,0;-.7941,9.9698,0;-.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;-.1943,12.6172,0;-.093,13.612,0;-.6411,13.1653,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.1806,11.3383,0;-.4316,6.773,0;
Duplicates	CHEMBL5190052_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190052_p0.sdf