CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193666 (2536185)

Formula C₂₃H₂₅ClN₂O₃S

MW 444.98

InChIKey ZPVDMEPVFBETQM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

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 5.43

logP 5.6357

PSA 90.9

MR 126.217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.67873

PM7_Total_Energy_ev -4864.80309

PM7_Electronic_Energy_ev -38681.59404

PM7_Dipole_Debye 4.62269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 460.39

PM7_COSMO_Volue_cubic_ang 514.68

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 2.846352084972463

OPENEYE_Name 2-[3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidyl]ethoxy]-5-methyl-phenyl]acetic acid

SMILES c1cc(cc2c1nc(s2)N3CCC(CC3)CCOc4cc(cc(c4)CC(=O)O)C)Cl

Canonical_SMILES OC(=O)Cc1cc(OCCC2CCN(CC2)c2sc3c(n2)ccc(c3)Cl)cc(c1)C

InChI 1/C23H25ClN2O3S/c1-15-10-17(13-22(27)28)12-19(11-15)29-9-6-16-4-7-26(8-5-16)23-25-20-3-2-18(24)14-21(20)30-23/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H25ClN2O3S/c1-15-10-17(13-22(27)28)12-19(11-15)29-9-6-16-4-7-26(8-5-16)23-25-20-3-2-18(24)14-21(20)30-23/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,27,28)

AuxInfo 1/1/N:20,2,1,15,16,22,17,18,23,3,4,5,21,6,7,19,8,12,10,9,11,14,13,30,24,25,26,27,28,29/E:(4,5)(7,8)(27,28)/F:20,2,1,15,16,22,17,18,23,3,4,5,21,6,7,19,8,12,10,9,11,14,13,30,24,25,27,26,28,29/E:(4,5)(7,8)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d5;s1;d4s5;s6d9;s2d6;;;;;s15;s16;s15s16;s7;s8s14;s19;s22;s9d13;s13s17s18;d14;s14;s10s23;s11s13;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:.868,-.4978,0;;11.999,1.8781,0;10.2899,1.5785,0;10.8848,3.2083,0;.868,1.5138,0;11.2342,1.2338,0;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;11.4084,.2491,0;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;.8677,-.9978,0;-.4327,-.2506,0;12.4687,1.7067,0;9.9076,1.2563,0;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;11.9007,.3362,0;10.916,.162,0;11.4955,-.2433,0;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 CHEMBL5193666

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.sdf

Formula	C₂₃H₂₅ClN₂O₃S
MW	444.98
InChIKey	ZPVDMEPVFBETQM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
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	5.43
logP	5.6357
PSA	90.9
MR	126.217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.67873
PM7_Total_Energy_ev	-4864.80309
PM7_Electronic_Energy_ev	-38681.59404
PM7_Dipole_Debye	4.62269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	460.39
PM7_COSMO_Volue_cubic_ang	514.68
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	2.846352084972463
OPENEYE_Name	2-[3-[2-[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidyl]ethoxy]-5-methyl-phenyl]acetic acid
SMILES	c1cc(cc2c1nc(s2)N3CCC(CC3)CCOc4cc(cc(c4)CC(=O)O)C)Cl
Canonical_SMILES	OC(=O)Cc1cc(OCCC2CCN(CC2)c2sc3c(n2)ccc(c3)Cl)cc(c1)C
InChI	1/C23H25ClN2O3S/c1-15-10-17(13-22(27)28)12-19(11-15)29-9-6-16-4-7-26(8-5-16)23-25-20-3-2-18(24)14-21(20)30-23/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H25ClN2O3S/c1-15-10-17(13-22(27)28)12-19(11-15)29-9-6-16-4-7-26(8-5-16)23-25-20-3-2-18(24)14-21(20)30-23/h2-3,10-12,14,16H,4-9,13H2,1H3,(H,27,28)
AuxInfo	1/1/N:20,2,1,15,16,22,17,18,23,3,4,5,21,6,7,19,8,12,10,9,11,14,13,30,24,25,26,27,28,29/E:(4,5)(7,8)(27,28)/F:20,2,1,15,16,22,17,18,23,3,4,5,21,6,7,19,8,12,10,9,11,14,13,30,24,25,27,26,28,29/E:(4,5)(7,8)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s3d5;s1;d4s5;s6d9;s2d6;;;;;s15;s16;s15s16;s7;s8s14;s19;s22;s9d13;s13s17s18;d14;s14;s10s23;s11s13;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:.868,-.4978,0;;11.999,1.8781,0;10.2899,1.5785,0;10.8848,3.2083,0;.868,1.5138,0;11.2342,1.2338,0;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;11.4084,.2491,0;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;.8677,-.9978,0;-.4327,-.2506,0;12.4687,1.7067,0;9.9076,1.2563,0;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;11.9007,.3362,0;10.916,.162,0;11.4955,-.2433,0;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	CHEMBL5193666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193666.sdf