CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195648 (2538381)

Formula C₅H₃NS

MW 109.15

InChIKey CDFUVXUAFYQGMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 1.1244

PSA 41.13

MR 30.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.39529

PM7_Total_Energy_ev -1015.29556

PM7_Electronic_Energy_ev -3778.17106

PM7_Dipole_Debye 2.24322

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 139.91

PM7_COSMO_Volue_cubic_ang 130.01

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 3.3788852767962307

OPENEYE_Name 2-ethynylthiazole

SMILES C#Cc1nccs1

Canonical_SMILES C#Cc1nccs1

InChI 1/C5H3NS/c1-2-5-6-3-4-7-5/h1,3-4H

InChI_3D 1S/C5H3NS/c1-2-5-6-3-4-7-5/h1,3-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:10nCCCCCNSHHH/rB:t1;;d3;s2;s3d5;s4s5;s1;s3;s4;/rC:3.216,1.5674,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;3.6918,1.7213,0;-.2944,-.4041,0;-.7821,1.1062,0;

Duplicates CHEMBL5195648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.sdf

Formula	C₅H₃NS
MW	109.15
InChIKey	CDFUVXUAFYQGMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	1.1244
PSA	41.13
MR	30.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.39529
PM7_Total_Energy_ev	-1015.29556
PM7_Electronic_Energy_ev	-3778.17106
PM7_Dipole_Debye	2.24322
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	139.91
PM7_COSMO_Volue_cubic_ang	130.01
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	3.3788852767962307
OPENEYE_Name	2-ethynylthiazole
SMILES	C#Cc1nccs1
Canonical_SMILES	C#Cc1nccs1
InChI	1/C5H3NS/c1-2-5-6-3-4-7-5/h1,3-4H
InChI_3D	1S/C5H3NS/c1-2-5-6-3-4-7-5/h1,3-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:10nCCCCCNSHHH/rB:t1;;d3;s2;s3d5;s4s5;s1;s3;s4;/rC:3.216,1.5674,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;3.6918,1.7213,0;-.2944,-.4041,0;-.7821,1.1062,0;
Duplicates	CHEMBL5195648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195648.sdf