CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195101 (108297)

Formula C₈H₅NO₂S₂

MW 211.25

InChIKey FGKCNTGJZXHKFJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 3

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 -0.42

logP 2.5698

PSA 106.67

MR 52.3863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.49669

PM7_Total_Energy_ev -2179.55756

PM7_Electronic_Energy_ev -10778.97994

PM7_Dipole_Debye 3.26399

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 212.99

PM7_COSMO_Volue_cubic_ang 219.32

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.810353071895425

OPENEYE_Name 2-(2-thienyl)thiazole-4-carboxylic acid

SMILES c1cc(sc1)c2nc(cs2)C(=O)O

Canonical_SMILES OC(=O)c1csc(n1)c1cccs1

InChI 1/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)/f/h10H

InChI_3D 1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(10,11)/F:1,2,3,4,6,5,7,8,9,11,10,12,13/rA:18nCCCCCCCCNOOSSHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;d8;s8;s3s5;s4s7;s1;s2;s3;s4;s11;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;-.3065,.9519,0;2.2646,1.2597,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;3.0771,.6689,0;.5007,1.5426,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7821,1.1062,0;-.4778,-2.1264,0;

Duplicates ChEBI195101

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.sdf

Formula	C₈H₅NO₂S₂
MW	211.25
InChIKey	FGKCNTGJZXHKFJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	3
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	-0.42
logP	2.5698
PSA	106.67
MR	52.3863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.49669
PM7_Total_Energy_ev	-2179.55756
PM7_Electronic_Energy_ev	-10778.97994
PM7_Dipole_Debye	3.26399
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	212.99
PM7_COSMO_Volue_cubic_ang	219.32
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.810353071895425
OPENEYE_Name	2-(2-thienyl)thiazole-4-carboxylic acid
SMILES	c1cc(sc1)c2nc(cs2)C(=O)O
Canonical_SMILES	OC(=O)c1csc(n1)c1cccs1
InChI	1/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)/f/h10H
InChI_3D	1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,12,13/E:(10,11)/F:1,2,3,4,6,5,7,8,9,11,10,12,13/rA:18nCCCCCCCCNOOSSHHHHH/rB:s1;d1;;d2;d4;s5;s6;s6d7;d8;s8;s3s5;s4s7;s1;s2;s3;s4;s11;/rC:3.5778,2.2116,0;2.5763,2.2115,0;3.8844,1.2598,0;-.3065,.9519,0;2.2646,1.2597,0;;1.3131,.9519,0;-.5889,-.8082,0;1.0014,0,0;-1.5832,-.7024,0;-.1833,-1.7223,0;3.0771,.6689,0;.5007,1.5426,0;3.8722,2.6157,0;2.2829,2.6163,0;4.36,1.1055,0;-.7821,1.1062,0;-.4778,-2.1264,0;
Duplicates	ChEBI195101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195101.sdf