CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195134 (108330)

Formula C₈H₅NO₂S

MW 179.19

InChIKey XGCSHAYMNOFFNA-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.9945

PSA 78.43

MR 46.5793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.03136

PM7_Total_Energy_ev -2003.29995

PM7_Electronic_Energy_ev -9625.80702

PM7_Dipole_Debye 4.3628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 187.46

PM7_COSMO_Volue_cubic_ang 188.93

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.812654504143277

OPENEYE_Name thieno[2,3-b]pyridine-2-carboxylic acid

SMILES c1cc2cc(sc2nc1)C(=O)O

Canonical_SMILES OC(=O)c1cc2c(s1)nccc2

InChI 1/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)/f/h10H

InChI_3D 1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,12/E:(10,11)/F:1,2,4,3,5,6,7,8,9,11,10,12/rA:17nCCCCCCCCNOOSHHHHH/rB:d1;;s1;s2s3;d3;d5;s6;d4s7;d8;s8;s6s7;s1;s2;s3;s4;s11;/rC:;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;.868,1.5138,0;4.7859,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;5.2857,1.3684,0;

Duplicates ChEBI195134

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.sdf

Formula	C₈H₅NO₂S
MW	179.19
InChIKey	XGCSHAYMNOFFNA-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.9945
PSA	78.43
MR	46.5793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.03136
PM7_Total_Energy_ev	-2003.29995
PM7_Electronic_Energy_ev	-9625.80702
PM7_Dipole_Debye	4.3628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	187.46
PM7_COSMO_Volue_cubic_ang	188.93
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.812654504143277
OPENEYE_Name	thieno[2,3-b]pyridine-2-carboxylic acid
SMILES	c1cc2cc(sc2nc1)C(=O)O
Canonical_SMILES	OC(=O)c1cc2c(s1)nccc2
InChI	1/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)/f/h10H
InChI_3D	1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,12/E:(10,11)/F:1,2,4,3,5,6,7,8,9,11,10,12/rA:17nCCCCCCCCNOOSHHHHH/rB:d1;;s1;s2s3;d3;d5;s6;d4s7;d8;s8;s6s7;s1;s2;s3;s4;s11;/rC:;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;3.2858,.5023,0;1.736,1.0058,0;4.2858,.5024,0;.868,1.5138,0;4.7859,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;5.2857,1.3684,0;
Duplicates	ChEBI195134
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195134.sdf