CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194827 (108012)

Formula C₉H₇NO₂S

MW 193.22

InChIKey WSCYUZJLJQNLSQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 2.237

PSA 70.47

MR 50.6053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.34578

PM7_Total_Energy_ev -2152.45373

PM7_Electronic_Energy_ev -11374.29967

PM7_Dipole_Debye 2.94932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.433

PM7_COSMO_Area_square_ang 203.58

PM7_COSMO_Volue_cubic_ang 213.74

PM7_Electron_Affinity_ev 1.433

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.5847883949960075

OPENEYE_Name 3-pyrrol-1-ylthiophene-2-carboxylic acid

SMILES c1ccn(c1)c2ccsc2C(=O)O

Canonical_SMILES OC(=O)c1sccc1n1cccc1

InChI 1/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)/f/h11H

InChI_3D 1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(1,2)(4,5)/rA:20nCCCCCCCCCNOOSHHHHHHH/rB:s1;;d1;d2;d3;s3;d7;s8;s4s5s7;d9;s9;s6s8;s1;s2;s3;s4;s5;s6;s12;/rC:;1.0015,0,0;-.3126,3.129,0;-.3065,.9518,0;1.3133,.9518,0;-.0037,4.0801,0;.4993,2.5426,0;1.3094,3.1316,0;2.2608,2.8238,0;.5008,1.5426,0;2.4701,1.846,0;3.0031,3.4939,0;.9967,4.0863,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7879,2.9739,0;-.7821,1.1061,0;1.789,1.1056,0;-.2988,4.4837,0;3.4788,3.3401,0;

Duplicates ChEBI194827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.sdf

Formula	C₉H₇NO₂S
MW	193.22
InChIKey	WSCYUZJLJQNLSQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	2.237
PSA	70.47
MR	50.6053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.34578
PM7_Total_Energy_ev	-2152.45373
PM7_Electronic_Energy_ev	-11374.29967
PM7_Dipole_Debye	2.94932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.433
PM7_COSMO_Area_square_ang	203.58
PM7_COSMO_Volue_cubic_ang	213.74
PM7_Electron_Affinity_ev	1.433
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.5847883949960075
OPENEYE_Name	3-pyrrol-1-ylthiophene-2-carboxylic acid
SMILES	c1ccn(c1)c2ccsc2C(=O)O
Canonical_SMILES	OC(=O)c1sccc1n1cccc1
InChI	1/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)/f/h11H
InChI_3D	1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(4,5)(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(1,2)(4,5)/rA:20nCCCCCCCCCNOOSHHHHHHH/rB:s1;;d1;d2;d3;s3;d7;s8;s4s5s7;d9;s9;s6s8;s1;s2;s3;s4;s5;s6;s12;/rC:;1.0015,0,0;-.3126,3.129,0;-.3065,.9518,0;1.3133,.9518,0;-.0037,4.0801,0;.4993,2.5426,0;1.3094,3.1316,0;2.2608,2.8238,0;.5008,1.5426,0;2.4701,1.846,0;3.0031,3.4939,0;.9967,4.0863,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7879,2.9739,0;-.7821,1.1061,0;1.789,1.1056,0;-.2988,4.4837,0;3.4788,3.3401,0;
Duplicates	ChEBI194827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194827.sdf