CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194790 (107973)

Formula C₉H₆O₃S

MW 194.2

InChIKey ZASUJVQPFQRFPQ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

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 1.3

logP 2.7063

PSA 78.68

MR 48.9803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.47088

PM7_Total_Energy_ev -2248.01467

PM7_Electronic_Energy_ev -10992.73299

PM7_Dipole_Debye 2.7033

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 205.5

PM7_COSMO_Volue_cubic_ang 208.51

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -5.281

PM7_Electronigativity_ev 5.281

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.6929238612288136

OPENEYE_Name 5-(2-furyl)thiophene-2-carboxylic acid

SMILES c1cc(oc1)c2ccc(s2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(s1)c1ccco1

InChI 1/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)/f/h10H

InChI_3D 1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(10,11)/F:1,2,3,4,5,6,7,8,9,12,10,11,13/rA:19nCCCCCCCCCOOOSHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;d9;s5s6;s9;s7s8;s1;s2;s3;s4;s5;s12;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;5.1615,2.9086,0;.5008,1.5426,0;3.7635,3.9312,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;4.0587,4.3347,0;

Duplicates ChEBI194790

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.sdf

Formula	C₉H₆O₃S
MW	194.2
InChIKey	ZASUJVQPFQRFPQ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
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	1.3
logP	2.7063
PSA	78.68
MR	48.9803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.47088
PM7_Total_Energy_ev	-2248.01467
PM7_Electronic_Energy_ev	-10992.73299
PM7_Dipole_Debye	2.7033
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	205.5
PM7_COSMO_Volue_cubic_ang	208.51
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-5.281
PM7_Electronigativity_ev	5.281
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.6929238612288136
OPENEYE_Name	5-(2-furyl)thiophene-2-carboxylic acid
SMILES	c1cc(oc1)c2ccc(s2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(s1)c1ccco1
InChI	1/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C9H6O3S/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13/E:(10,11)/F:1,2,3,4,5,6,7,8,9,12,10,11,13/rA:19nCCCCCCCCCOOOSHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;s8;d9;s5s6;s9;s7s8;s1;s2;s3;s4;s5;s12;/rC:;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;4.1673,3.0163,0;5.1615,2.9086,0;.5008,1.5426,0;3.7635,3.9312,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;4.0587,4.3347,0;
Duplicates	ChEBI194790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194790.sdf