CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194934 (108121)

Formula C₁₀H₈O₃S

MW 208.23

InChIKey YXDCRSXNEOKXDE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

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 1.94

logP 3.0147

PSA 78.68

MR 53.9463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.05354

PM7_Total_Energy_ev -2398.24558

PM7_Electronic_Energy_ev -12672.82698

PM7_Dipole_Debye 2.16803

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 223.52

PM7_COSMO_Volue_cubic_ang 229.41

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.0792197104394208

OPENEYE_Name 2-methyl-5-(2-thienyl)furan-3-carboxylic acid

SMILES c1cc(sc1)c2cc(c(o2)C)C(=O)O

Canonical_SMILES OC(=O)c1cc(oc1C)c1cccs1

InChI 1/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,4,3,8,5,6,7,9,11,13,12,14/E:(11,12)/F:10,1,2,4,3,8,5,6,7,9,13,11,12,14/rA:22nCCCCCCCCCCOOOSHHHHHHHH/rB:s1;;d1;s3;d3;d2s6;d5;s5;s8;d9;s6s8;s9;s4s7;s1;s2;s3;s4;s10;s10;s10;s13;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;2.2648,1.2595,0;1.3133,.9518,0;3.577,2.2092,0;4.8326,.9435,0;4.1673,3.0163,0;5.0375,-.0353,0;2.5724,2.2114,0;5.5777,1.6103,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;3.7638,3.3115,0;4.5709,2.7211,0;4.4625,3.4199,0;6.0528,1.4544,0;

Duplicates ChEBI194934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.sdf

Formula	C₁₀H₈O₃S
MW	208.23
InChIKey	YXDCRSXNEOKXDE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
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	1.94
logP	3.0147
PSA	78.68
MR	53.9463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.05354
PM7_Total_Energy_ev	-2398.24558
PM7_Electronic_Energy_ev	-12672.82698
PM7_Dipole_Debye	2.16803
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	223.52
PM7_COSMO_Volue_cubic_ang	229.41
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.0792197104394208
OPENEYE_Name	2-methyl-5-(2-thienyl)furan-3-carboxylic acid
SMILES	c1cc(sc1)c2cc(c(o2)C)C(=O)O
Canonical_SMILES	OC(=O)c1cc(oc1C)c1cccs1
InChI	1/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,4,3,8,5,6,7,9,11,13,12,14/E:(11,12)/F:10,1,2,4,3,8,5,6,7,9,13,11,12,14/rA:22nCCCCCCCCCCOOOSHHHHHHHH/rB:s1;;d1;s3;d3;d2s6;d5;s5;s8;d9;s6s8;s9;s4s7;s1;s2;s3;s4;s10;s10;s10;s13;/rC:;1.0015,0,0;3.0711,.6682,0;-.3065,.9518,0;3.8824,1.2554,0;2.2648,1.2595,0;1.3133,.9518,0;3.577,2.2092,0;4.8326,.9435,0;4.1673,3.0163,0;5.0375,-.0353,0;2.5724,2.2114,0;5.5777,1.6103,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;-.7821,1.1061,0;3.7638,3.3115,0;4.5709,2.7211,0;4.4625,3.4199,0;6.0528,1.4544,0;
Duplicates	ChEBI194934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194934.sdf