CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192347 (2534720)

Formula C₁₂H₇ClN₂OS

MW 262.71

InChIKey XKRSSEITBWCOAV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.1031

PSA 70.23

MR 69.2732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.63105

PM7_Total_Energy_ev -2677.61414

PM7_Electronic_Energy_ev -15273.81172

PM7_Dipole_Debye 6.57328

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 274.43

PM7_COSMO_Volue_cubic_ang 286.29

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.809525346412402

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-ethynyl-thiazole-4-carboxamide

SMILES C#Cc1nc(cs1)C(=O)Nc2ccc(cc2)Cl

Canonical_SMILES C#Cc1scc(n1)C(=O)Nc1ccc(cc1)Cl

InChI 1/C12H7ClN2OS/c1-2-11-15-10(7-17-11)12(16)14-9-5-3-8(13)4-6-9/h1,3-7H,(H,14,16)/f/h14H

InChI_3D 1S/C12H7ClN2OS/c1-2-11-15-10(7-17-11)12(16)14-9-5-3-8(13)4-6-9/h1,3-7H,(H,14,16)

AuxInfo 1/1/N:1,2,5,6,3,4,7,10,9,11,8,12,17,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:t1;;;d3;s4;;s2;s3d4;s5d6;d7;s11;d8s11;s9s12;d12;s7s8;s10;s1;s3;s4;s5;s6;s7;s14;/rC:3.216,1.5674,0;2.2646,1.2597,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3065,.9519,0;1.3131,.9519,0;-.7722,-2.5306,0;-1.956,-4.1554,0;;-.5889,-.8082,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-2.5449,-4.9637,0;3.6918,1.7213,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7518,-4.7124,0;-2.8552,-3.1799,0;-.7821,1.1062,0;.3139,-1.7752,0;

Duplicates CHEMBL5192347

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.sdf

Formula	C₁₂H₇ClN₂OS
MW	262.71
InChIKey	XKRSSEITBWCOAV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.1031
PSA	70.23
MR	69.2732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.63105
PM7_Total_Energy_ev	-2677.61414
PM7_Electronic_Energy_ev	-15273.81172
PM7_Dipole_Debye	6.57328
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	274.43
PM7_COSMO_Volue_cubic_ang	286.29
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.809525346412402
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-ethynyl-thiazole-4-carboxamide
SMILES	C#Cc1nc(cs1)C(=O)Nc2ccc(cc2)Cl
Canonical_SMILES	C#Cc1scc(n1)C(=O)Nc1ccc(cc1)Cl
InChI	1/C12H7ClN2OS/c1-2-11-15-10(7-17-11)12(16)14-9-5-3-8(13)4-6-9/h1,3-7H,(H,14,16)/f/h14H
InChI_3D	1S/C12H7ClN2OS/c1-2-11-15-10(7-17-11)12(16)14-9-5-3-8(13)4-6-9/h1,3-7H,(H,14,16)
AuxInfo	1/1/N:1,2,5,6,3,4,7,10,9,11,8,12,17,14,13,15,16/E:(3,4)(5,6)/F:m/E:m/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:t1;;;d3;s4;;s2;s3d4;s5d6;d7;s11;d8s11;s9s12;d12;s7s8;s10;s1;s3;s4;s5;s6;s7;s14;/rC:3.216,1.5674,0;2.2646,1.2597,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.3065,.9519,0;1.3131,.9519,0;-.7722,-2.5306,0;-1.956,-4.1554,0;;-.5889,-.8082,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-2.5449,-4.9637,0;3.6918,1.7213,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7518,-4.7124,0;-2.8552,-3.1799,0;-.7821,1.1062,0;.3139,-1.7752,0;
Duplicates	CHEMBL5192347
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192347.sdf