CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194891 (108079)

Formula C₆H₇NO₂S

MW 157.19

InChIKey GJMQULWNKQLTIM-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.5559

PSA 80.56

MR 38.9059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.76665

PM7_Total_Energy_ev -1784.71285

PM7_Electronic_Energy_ev -8309.84559

PM7_Dipole_Debye 5.95216

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 174.3

PM7_COSMO_Volue_cubic_ang 173.4

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.964058685885436

OPENEYE_Name 3-methoxythiophene-2-carboxamide

SMILES c1csc(c1OC)C(=O)N

Canonical_SMILES COc1ccsc1C(=O)N

InChI 1/C6H7NO2S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C6H7NO2S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H2,7,8)

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9,10/F:m/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;d3;s4;;s5;d5;s3s6;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.4741,2.2373,0;3.007,.5893,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;2.103,2.5724,0;2.9498,2.3912,0;

Duplicates ChEBI194891

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	GJMQULWNKQLTIM-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.5559
PSA	80.56
MR	38.9059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.76665
PM7_Total_Energy_ev	-1784.71285
PM7_Electronic_Energy_ev	-8309.84559
PM7_Dipole_Debye	5.95216
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	174.3
PM7_COSMO_Volue_cubic_ang	173.4
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.964058685885436
OPENEYE_Name	3-methoxythiophene-2-carboxamide
SMILES	c1csc(c1OC)C(=O)N
Canonical_SMILES	COc1ccsc1C(=O)N
InChI	1/C6H7NO2S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C6H7NO2S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H2,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9,10/F:m/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;d3;s4;;s5;d5;s3s6;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;2.4741,2.2373,0;3.007,.5893,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;2.103,2.5724,0;2.9498,2.3912,0;
Duplicates	ChEBI194891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194891.sdf