CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185420 (2527201)

Formula C₂₂H₂₃ClN₂O₃S

MW 430.95

InChIKey XGKJALQUHAMQNR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.3273

PSA 90.9

MR 121.251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.79985

PM7_Total_Energy_ev -4714.6433

PM7_Electronic_Energy_ev -36576.86203

PM7_Dipole_Debye 3.99567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 442.04

PM7_COSMO_Volue_cubic_ang 494.79

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.861270781434378

OPENEYE_Name 2-[3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidyl]ethoxy]phenyl]acetic acid

SMILES c1cc(cc(c1)OCCC2CCN(CC2)c3nc4ccc(cc4s3)Cl)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)OCCC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl

InChI 1/C22H23ClN2O3S/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H23ClN2O3S/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)

AuxInfo 1/1/N:1,2,4,5,3,15,16,21,17,18,22,6,20,7,19,8,12,10,9,11,14,13,29,23,24,25,26,27,28/E:(6,7)(9,10)(26,27)/F:1,2,4,5,3,15,16,21,17,18,22,6,20,7,19,8,12,10,9,11,14,13,29,23,24,26,25,27,28/E:(6,7)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;;;s15;s16;s15s16;s8s14;s19;s21;s9d13;s13s17s18;d14;s14;s10s22;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s26;/rC:11.2342,1.2338,0;11.999,1.8781,0;.868,-.4978,0;10.2899,1.5785,0;;10.8848,3.2083,0;.868,1.5138,0;11.8291,2.8636,0;1.736,-.0012,0;10.1104,2.5674,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;13.3642,4.1456,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;12.5966,3.5046,0;7.6378,1.6261,0;8.4044,2.2682,0;2.6938,-.3125,0;4.2858,.5024,0;14.3031,3.8013,0;13.1929,5.1308,0;9.1711,2.9103,0;2.6938,1.3169,0;-.8675,1.5032,0;11.3213,.7414,0;12.4687,1.7067,0;.8677,-.9978,0;9.9076,1.2563,0;-.4327,-.2506,0;10.7999,3.701,0;.868,2.0138,0;6.2689,-.5351,0;5.7124,-.8575,0;5.7123,1.8624,0;6.2688,1.5401,0;4.8814,-.8573,0;4.3244,-.538,0;4.3243,1.5427,0;4.8812,1.8621,0;6.6796,.1815,0;12.2761,3.8884,0;12.9171,3.1208,0;7.3168,2.0094,0;7.9588,1.2428,0;8.0834,2.6515,0;8.7255,1.8849,0;13.5766,5.4513,0;

Duplicates CHEMBL5185420

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.sdf

Formula	C₂₂H₂₃ClN₂O₃S
MW	430.95
InChIKey	XGKJALQUHAMQNR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.3273
PSA	90.9
MR	121.251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.79985
PM7_Total_Energy_ev	-4714.6433
PM7_Electronic_Energy_ev	-36576.86203
PM7_Dipole_Debye	3.99567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	442.04
PM7_COSMO_Volue_cubic_ang	494.79
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.861270781434378
OPENEYE_Name	2-[3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidyl]ethoxy]phenyl]acetic acid
SMILES	c1cc(cc(c1)OCCC2CCN(CC2)c3nc4ccc(cc4s3)Cl)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCCC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
InChI	1/C22H23ClN2O3S/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H23ClN2O3S/c23-17-4-5-19-20(14-17)29-22(24-19)25-9-6-15(7-10-25)8-11-28-18-3-1-2-16(12-18)13-21(26)27/h1-5,12,14-15H,6-11,13H2,(H,26,27)
AuxInfo	1/1/N:1,2,4,5,3,15,16,21,17,18,22,6,20,7,19,8,12,10,9,11,14,13,29,23,24,25,26,27,28/E:(6,7)(9,10)(26,27)/F:1,2,4,5,3,15,16,21,17,18,22,6,20,7,19,8,12,10,9,11,14,13,29,23,24,26,25,27,28/E:(6,7)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;;;s15;s16;s15s16;s8s14;s19;s21;s9d13;s13s17s18;d14;s14;s10s22;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s26;/rC:11.2342,1.2338,0;11.999,1.8781,0;.868,-.4978,0;10.2899,1.5785,0;;10.8848,3.2083,0;.868,1.5138,0;11.8291,2.8636,0;1.736,-.0012,0;10.1104,2.5674,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;13.3642,4.1456,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;12.5966,3.5046,0;7.6378,1.6261,0;8.4044,2.2682,0;2.6938,-.3125,0;4.2858,.5024,0;14.3031,3.8013,0;13.1929,5.1308,0;9.1711,2.9103,0;2.6938,1.3169,0;-.8675,1.5032,0;11.3213,.7414,0;12.4687,1.7067,0;.8677,-.9978,0;9.9076,1.2563,0;-.4327,-.2506,0;10.7999,3.701,0;.868,2.0138,0;6.2689,-.5351,0;5.7124,-.8575,0;5.7123,1.8624,0;6.2688,1.5401,0;4.8814,-.8573,0;4.3244,-.538,0;4.3243,1.5427,0;4.8812,1.8621,0;6.6796,.1815,0;12.2761,3.8884,0;12.9171,3.1208,0;7.3168,2.0094,0;7.9588,1.2428,0;8.0834,2.6515,0;8.7255,1.8849,0;13.5766,5.4513,0;
Duplicates	CHEMBL5185420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185420.sdf