CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194855 (108041)

Formula C₆H₇NOS

MW 141.19

InChIKey KESQGXHWTOVOQT-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.8557

PSA 71.33

MR 37.3799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.2576

PM7_Total_Energy_ev -1489.93702

PM7_Electronic_Energy_ev -6631.41008

PM7_Dipole_Debye 4.47124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 167.41

PM7_COSMO_Volue_cubic_ang 163.68

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.0551448210111944

OPENEYE_Name 4-methylthiophene-2-carboxamide

SMILES c1c(csc1C(=O)N)C

Canonical_SMILES Cc1cc(sc1)C(=O)N

InChI 1/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9/F:m/rA:16nCCCCCCNOSHHHHHHH/rB:;s1d2;d1;s4;s3;s5;d5;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.0946,2.5732,0;-1.9416,2.3928,0;

Duplicates ChEBI194855

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.sdf

Formula	C₆H₇NOS
MW	141.19
InChIKey	KESQGXHWTOVOQT-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.8557
PSA	71.33
MR	37.3799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.2576
PM7_Total_Energy_ev	-1489.93702
PM7_Electronic_Energy_ev	-6631.41008
PM7_Dipole_Debye	4.47124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	167.41
PM7_COSMO_Volue_cubic_ang	163.68
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.0551448210111944
OPENEYE_Name	4-methylthiophene-2-carboxamide
SMILES	c1c(csc1C(=O)N)C
Canonical_SMILES	Cc1cc(sc1)C(=O)N
InChI	1/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H7NOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H2,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9/F:m/rA:16nCCCCCCNOSHHHHHHH/rB:;s1d2;d1;s4;s3;s5;d5;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.0946,2.5732,0;-1.9416,2.3928,0;
Duplicates	ChEBI194855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194855.sdf