CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199251 (2542209)

Formula C₂₁H₂₁ClN₂O₃S

MW 416.92

InChIKey LVJZDSJRAQLKQP-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.64

logP 4.9372

PSA 90.9

MR 116.444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.95419

PM7_Total_Energy_ev -4564.68792

PM7_Electronic_Energy_ev -34795.23351

PM7_Dipole_Debye 5.59134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 421.92

PM7_COSMO_Volue_cubic_ang 472.83

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 2.8267831325301205

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

SMILES c1cc(cc(c1)OCC2CCN(CC2)c3nc4ccc(cc4s3)Cl)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)OCC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl

InChI 1/C21H21ClN2O3S/c22-16-4-5-18-19(12-16)28-21(23-18)24-8-6-14(7-9-24)13-27-17-3-1-2-15(10-17)11-20(25)26/h1-5,10,12,14H,6-9,11,13H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H21ClN2O3S/c22-16-4-5-18-19(12-16)28-21(23-18)24-8-6-14(7-9-24)13-27-17-3-1-2-15(10-17)11-20(25)26/h1-5,10,12,14H,6-9,11,13H2,(H,25,26)

AuxInfo 1/1/N:1,2,4,5,3,15,16,17,18,6,20,7,21,19,8,12,10,9,11,14,13,28,22,23,24,25,26,27/E:(6,7)(8,9)(25,26)/F:1,2,4,5,3,15,16,17,18,6,20,7,21,19,8,12,10,9,11,14,13,28,22,23,25,24,26,27/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;;;s15;s16;s15s16;s8s14;s19;s9d13;s13s17s18;d14;s14;s10s21;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;/rC:10.4676,.5917,0;11.2323,1.236,0;.868,-.4978,0;9.5233,.9364,0;;10.1182,2.5662,0;.868,1.5138,0;11.0624,2.2215,0;1.736,-.0012,0;9.3438,1.9254,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;12.5976,3.5035,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;11.83,2.8625,0;7.6378,1.6261,0;2.6938,-.3125,0;4.2858,.5024,0;13.5364,3.1592,0;12.4262,4.4887,0;8.4044,2.2682,0;2.6938,1.3169,0;-.8675,1.5032,0;10.5546,.0993,0;11.702,1.0646,0;.8677,-.9978,0;9.1409,.6142,0;-.4327,-.2506,0;10.0333,3.0589,0;.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;11.5095,3.2463,0;12.1505,2.4787,0;7.3168,2.0094,0;7.9588,1.2428,0;12.81,4.8092,0;

Duplicates CHEMBL5199251

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.sdf

Formula	C₂₁H₂₁ClN₂O₃S
MW	416.92
InChIKey	LVJZDSJRAQLKQP-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.64
logP	4.9372
PSA	90.9
MR	116.444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.95419
PM7_Total_Energy_ev	-4564.68792
PM7_Electronic_Energy_ev	-34795.23351
PM7_Dipole_Debye	5.59134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	421.92
PM7_COSMO_Volue_cubic_ang	472.83
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	2.8267831325301205
OPENEYE_Name	2-[3-[[1-(6-chloro-1,3-benzothiazol-2-yl)-4-piperidyl]methoxy]phenyl]acetic acid
SMILES	c1cc(cc(c1)OCC2CCN(CC2)c3nc4ccc(cc4s3)Cl)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
InChI	1/C21H21ClN2O3S/c22-16-4-5-18-19(12-16)28-21(23-18)24-8-6-14(7-9-24)13-27-17-3-1-2-15(10-17)11-20(25)26/h1-5,10,12,14H,6-9,11,13H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H21ClN2O3S/c22-16-4-5-18-19(12-16)28-21(23-18)24-8-6-14(7-9-24)13-27-17-3-1-2-15(10-17)11-20(25)26/h1-5,10,12,14H,6-9,11,13H2,(H,25,26)
AuxInfo	1/1/N:1,2,4,5,3,15,16,17,18,6,20,7,21,19,8,12,10,9,11,14,13,28,22,23,24,25,26,27/E:(6,7)(8,9)(25,26)/F:1,2,4,5,3,15,16,17,18,6,20,7,21,19,8,12,10,9,11,14,13,28,22,23,25,24,26,27/E:(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;;;s15;s16;s15s16;s8s14;s19;s9d13;s13s17s18;d14;s14;s10s21;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;/rC:10.4676,.5917,0;11.2323,1.236,0;.868,-.4978,0;9.5233,.9364,0;;10.1182,2.5662,0;.868,1.5138,0;11.0624,2.2215,0;1.736,-.0012,0;9.3438,1.9254,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;12.5976,3.5035,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;11.83,2.8625,0;7.6378,1.6261,0;2.6938,-.3125,0;4.2858,.5024,0;13.5364,3.1592,0;12.4262,4.4887,0;8.4044,2.2682,0;2.6938,1.3169,0;-.8675,1.5032,0;10.5546,.0993,0;11.702,1.0646,0;.8677,-.9978,0;9.1409,.6142,0;-.4327,-.2506,0;10.0333,3.0589,0;.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;11.5095,3.2463,0;12.1505,2.4787,0;7.3168,2.0094,0;7.9588,1.2428,0;12.81,4.8092,0;
Duplicates	CHEMBL5199251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199251.sdf