CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189115_p0 (2531155)

Formula C₁₆H₉ClN₂O₂S

MW 328.77

InChIKey JLVJUCZVISXVHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.093

PSA 82.83

MR 90.7825

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.82931

PM7_Total_Energy_ev -3491.38852

PM7_Electronic_Energy_ev -23219.09475

PM7_Dipole_Debye 5.97833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 313.65

PM7_COSMO_Volue_cubic_ang 343.37

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 3.543413774104683

OPENEYE_Name (2~{Z})-2-[(4-chlorophenyl)methylene]-8-hydroxy-imidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1cc(c2c(c1)SC3=NC(=Cc4ccc(cc4)Cl)C(=O)N23)O

Canonical_SMILES Clc1ccc(cc1)/C=C/1N=c2n(C1=O)c1c(s2)cccc1O

InChI 1/C16H9ClN2O2S/c17-10-6-4-9(5-7-10)8-11-15(21)19-14-12(20)2-1-3-13(14)22-16(19)18-11/h1-8,20H

InChI_3D 1S/C16H9ClN2O2S/c17-10-6-4-9(5-7-10)8-11-15(21)19-14-12(20)2-1-3-13(14)22-16(19)18-11/h1-8,20H/b11-8-

AuxInfo 1/0/N:1,4,5,2,3,6,7,16,8,12,13,10,11,9,14,15,22,17,18,20,19,21/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;;s13;;s8w13;s13d15;s9s14s15;d14;s10;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s20;/rC:;6.7644,2.5961,0;6.0657,1.008,0;.0051,1.0055,0;.8635,-.5043,0;7.6845,2.1912,0;6.9857,.6032,0;5.9597,2.0024,0;1.7426,.9967,0;.8736,1.5067,0;1.7415,-.0079,0;7.7998,1.1927,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;.8773,2.5067,0;2.6967,-.3194,0;8.7151,.79,0;-.4343,-.2478,0;6.7092,3.093,0;5.662,.7129,0;-.4273,1.2566,0;.86,-1.0043,0;8.0868,2.4881,0;7.0387,.106,0;4.9899,2.9021,0;.4452,2.7583,0;

Duplicates CHEMBL5189115_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.sdf

Formula	C₁₆H₉ClN₂O₂S
MW	328.77
InChIKey	JLVJUCZVISXVHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.093
PSA	82.83
MR	90.7825
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.82931
PM7_Total_Energy_ev	-3491.38852
PM7_Electronic_Energy_ev	-23219.09475
PM7_Dipole_Debye	5.97833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	313.65
PM7_COSMO_Volue_cubic_ang	343.37
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	3.543413774104683
OPENEYE_Name	(2~{Z})-2-[(4-chlorophenyl)methylene]-8-hydroxy-imidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1cc(c2c(c1)SC3=NC(=Cc4ccc(cc4)Cl)C(=O)N23)O
Canonical_SMILES	Clc1ccc(cc1)/C=C/1N=c2n(C1=O)c1c(s2)cccc1O
InChI	1/C16H9ClN2O2S/c17-10-6-4-9(5-7-10)8-11-15(21)19-14-12(20)2-1-3-13(14)22-16(19)18-11/h1-8,20H
InChI_3D	1S/C16H9ClN2O2S/c17-10-6-4-9(5-7-10)8-11-15(21)19-14-12(20)2-1-3-13(14)22-16(19)18-11/h1-8,20H/b11-8-
AuxInfo	1/0/N:1,4,5,2,3,6,7,16,8,12,13,10,11,9,14,15,22,17,18,20,19,21/E:(4,5)(6,7)/rA:31nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;;s13;;s8w13;s13d15;s9s14s15;d14;s10;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s20;/rC:;6.7644,2.5961,0;6.0657,1.008,0;.0051,1.0055,0;.8635,-.5043,0;7.6845,2.1912,0;6.9857,.6032,0;5.9597,2.0024,0;1.7426,.9967,0;.8736,1.5067,0;1.7415,-.0079,0;7.7998,1.1927,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;.8773,2.5067,0;2.6967,-.3194,0;8.7151,.79,0;-.4343,-.2478,0;6.7092,3.093,0;5.662,.7129,0;-.4273,1.2566,0;.86,-1.0043,0;8.0868,2.4881,0;7.0387,.106,0;4.9899,2.9021,0;.4452,2.7583,0;
Duplicates	CHEMBL5189115_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189115_p0.sdf