CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188242 (2530205)

Formula C₂₃H₂₅ClN₂O₂S

MW 428.98

InChIKey QWHRQWXCIOHBMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 5.9823

PSA 70.67

MR 119.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.59389

PM7_Total_Energy_ev -4568.53322

PM7_Electronic_Energy_ev -39646.98388

PM7_Dipole_Debye 5.36558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 426.07

PM7_COSMO_Volue_cubic_ang 521.39

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.0931290353451577

OPENEYE_Name 3-chloro-~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]benzamide

SMILES c1cc(cc(c1)Cl)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C

Canonical_SMILES CC(CN(C(=O)c1cccc(c1)Cl)Cc1csc(n1)COc1ccc(cc1)C)C

InChI 1/C23H25ClN2O2S/c1-16(2)12-26(23(27)18-5-4-6-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-7-17(3)8-10-21/h4-11,15-16H,12-14H2,1-3H3

InChI_3D 1S/C23H25ClN2O2S/c1-16(2)12-26(23(27)18-5-4-6-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-7-17(3)8-10-21/h4-11,15-16H,12-14H2,1-3H3

AuxInfo 1/0/N:18,19,17,1,2,7,3,4,5,6,8,22,20,21,9,23,11,10,13,14,12,15,16,29,24,25,26,27,28/E:(1,2)(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;;s10;s11;;;s14;s15;;s18s19s22;s14d15;s16s20s22;d16;s12s21;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3688,-3.7395,0;1.3748,-3.6293,0;5.2135,-.5296,0;6.3762,.7582,0;4.4674,.144,0;5.6301,1.4318,0;2.9619,-2.9279,0;1.5611,-1.9042,0;-.3065,.9519,0;.968,-2.7158,0;6.1641,-.2191,0;4.6719,1.1281,0;2.561,-2.0062,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.9064,-.8892,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.9782,1.4905,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.9296,1.7982,0;.5007,1.5426,0;3.1511,-1.1988,0;2.5702,-4.1971,0;1.0798,-4.033,0;5.1096,-1.0187,0;6.8521,.9114,0;3.9921,-.0113,0;5.7361,1.9204,0;3.4588,-2.983,0;1.3576,-1.4475,0;-.7821,1.1062,0;7.2414,-.5181,0;6.5713,-1.2603,0;7.2775,-1.2243,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.8243,1.9662,0;3.132,1.0147,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;

Duplicates CHEMBL5188242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.sdf

Formula	C₂₃H₂₅ClN₂O₂S
MW	428.98
InChIKey	QWHRQWXCIOHBMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	5.9823
PSA	70.67
MR	119.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.59389
PM7_Total_Energy_ev	-4568.53322
PM7_Electronic_Energy_ev	-39646.98388
PM7_Dipole_Debye	5.36558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	426.07
PM7_COSMO_Volue_cubic_ang	521.39
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.0931290353451577
OPENEYE_Name	3-chloro-~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]benzamide
SMILES	c1cc(cc(c1)Cl)C(=O)N(Cc2csc(n2)COc3ccc(cc3)C)CC(C)C
Canonical_SMILES	CC(CN(C(=O)c1cccc(c1)Cl)Cc1csc(n1)COc1ccc(cc1)C)C
InChI	1/C23H25ClN2O2S/c1-16(2)12-26(23(27)18-5-4-6-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-7-17(3)8-10-21/h4-11,15-16H,12-14H2,1-3H3
InChI_3D	1S/C23H25ClN2O2S/c1-16(2)12-26(23(27)18-5-4-6-19(24)11-18)13-20-15-29-22(25-20)14-28-21-9-7-17(3)8-10-21/h4-11,15-16H,12-14H2,1-3H3
AuxInfo	1/0/N:18,19,17,1,2,7,3,4,5,6,8,22,20,21,9,23,11,10,13,14,12,15,16,29,24,25,26,27,28/E:(1,2)(7,8)(9,10)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;;s10;s11;;;s14;s15;;s18s19s22;s14d15;s16s20s22;d16;s12s21;s9s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:2.3688,-3.7395,0;1.3748,-3.6293,0;5.2135,-.5296,0;6.3762,.7582,0;4.4674,.144,0;5.6301,1.4318,0;2.9619,-2.9279,0;1.5611,-1.9042,0;-.3065,.9519,0;.968,-2.7158,0;6.1641,-.2191,0;4.6719,1.1281,0;2.561,-2.0062,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.9064,-.8892,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.9782,1.4905,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.9296,1.7982,0;.5007,1.5426,0;3.1511,-1.1988,0;2.5702,-4.1971,0;1.0798,-4.033,0;5.1096,-1.0187,0;6.8521,.9114,0;3.9921,-.0113,0;5.7361,1.9204,0;3.4588,-2.983,0;1.3576,-1.4475,0;-.7821,1.1062,0;7.2414,-.5181,0;6.5713,-1.2603,0;7.2775,-1.2243,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.8243,1.9662,0;3.132,1.0147,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;
Duplicates	CHEMBL5188242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188242.sdf