CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194621 (107795)

Formula C₁₀H₈O₂S

MW 192.23

InChIKey VFZQJKXVHYZXMM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.5284

PSA 65.54

MR 53.3698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.63838

PM7_Total_Energy_ev -2103.66138

PM7_Electronic_Energy_ev -11125.33159

PM7_Dipole_Debye 1.85878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 207.85

PM7_COSMO_Volue_cubic_ang 219.2

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.733828072876572

OPENEYE_Name 2-(benzothiophen-3-yl)acetic acid

SMILES c1ccc2c(c1)c(cs2)CC(=O)O

Canonical_SMILES OC(=O)Cc1csc2c1cccc2

InChI 1/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(11,12)/F:1,2,3,4,10,5,7,6,8,9,12,11,13/rA:21nCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;d9;s9;s5s8;s1;s2;s3;s4;s5;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6426,-2.9578,0;4.2899,-2.4226,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;

Duplicates ChEBI194621

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.sdf

Formula	C₁₀H₈O₂S
MW	192.23
InChIKey	VFZQJKXVHYZXMM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.5284
PSA	65.54
MR	53.3698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.63838
PM7_Total_Energy_ev	-2103.66138
PM7_Electronic_Energy_ev	-11125.33159
PM7_Dipole_Debye	1.85878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	207.85
PM7_COSMO_Volue_cubic_ang	219.2
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.733828072876572
OPENEYE_Name	2-(benzothiophen-3-yl)acetic acid
SMILES	c1ccc2c(c1)c(cs2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1csc2c1cccc2
InChI	1/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,8,9,11,12,13/E:(11,12)/F:1,2,3,4,10,5,7,6,8,9,12,11,13/rA:21nCCCCCCCCCCOOSHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7s9;d9;s9;s5s8;s1;s2;s3;s4;s5;s10;s10;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6426,-2.9578,0;4.2899,-2.4226,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;
Duplicates	ChEBI194621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194621.sdf