CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194605 (107778)

Formula C₉H₁₀O₃S₂

MW 230.3

InChIKey KEWQKVSPZZSZNE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

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 1.73

logP 2.6792

PSA 107.91

MR 58.1598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.53585

PM7_Total_Energy_ev -2480.25104

PM7_Electronic_Energy_ev -13701.2655

PM7_Dipole_Debye 4.94584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 233.66

PM7_COSMO_Volue_cubic_ang 254.49

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 3.7649309241546542

OPENEYE_Name 4-acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylic acid

SMILES c1(c(c(sc1SC)C(=O)O)C)C(=O)C

Canonical_SMILES CSc1sc(c(c1C(=O)C)C)C(=O)O

InChI 1/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)

AuxInfo 1/1/N:7,8,9,2,5,1,3,6,4,10,11,12,14,13/E:(11,12)/F:7,8,9,2,5,1,3,6,4,10,12,11,14,13/rA:24nCCCCCCCCCOOOSSHHHHHHHHHH/rB:s1;d2;d1;s1;s3;s2;s5;;d5;d6;s6;s3s4;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;-.1833,-1.7223,0;-1.466,2.2385,0;-1.5832,-.7024,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;2.9498,2.3912,0;

Duplicates ChEBI194605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.sdf

Formula	C₉H₁₀O₃S₂
MW	230.3
InChIKey	KEWQKVSPZZSZNE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
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	1.73
logP	2.6792
PSA	107.91
MR	58.1598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.53585
PM7_Total_Energy_ev	-2480.25104
PM7_Electronic_Energy_ev	-13701.2655
PM7_Dipole_Debye	4.94584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	233.66
PM7_COSMO_Volue_cubic_ang	254.49
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	3.7649309241546542
OPENEYE_Name	4-acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylic acid
SMILES	c1(c(c(sc1SC)C(=O)O)C)C(=O)C
Canonical_SMILES	CSc1sc(c(c1C(=O)C)C)C(=O)O
InChI	1/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H10O3S2/c1-4-6(5(2)10)9(13-3)14-7(4)8(11)12/h1-3H3,(H,11,12)
AuxInfo	1/1/N:7,8,9,2,5,1,3,6,4,10,11,12,14,13/E:(11,12)/F:7,8,9,2,5,1,3,6,4,10,12,11,14,13/rA:24nCCCCCCCCCOOOSSHHHHHHHHHH/rB:s1;d2;d1;s1;s3;s2;s5;;d5;d6;s6;s3s4;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;-.1833,-1.7223,0;-1.466,2.2385,0;-1.5832,-.7024,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;2.9498,2.3912,0;
Duplicates	ChEBI194605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194605.sdf