CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194633 (107807)

Formula C₁₀H₇ClO₂S

MW 226.68

InChIKey QQKKTOPRRGBBCT-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

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 2.65

logP 3.1818

PSA 65.54

MR 58.3798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.42528

PM7_Total_Energy_ev -2357.18441

PM7_Electronic_Energy_ev -12599.32603

PM7_Dipole_Debye 2.51313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 227.4

PM7_COSMO_Volue_cubic_ang 241.23

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.065228734439834

OPENEYE_Name 2-(5-chlorobenzothiophen-3-yl)acetic acid

SMILES c1cc(cc2c1scc2CC(=O)O)Cl

Canonical_SMILES OC(=O)Cc1csc2c1cc(Cl)cc2

InChI 1/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,7,9,14,11,12,13/E:(12,13)/F:2,1,10,3,4,6,8,5,7,9,14,12,11,13/rA:21nCCCCCCCCCCOOSClHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;d9;s9;s4s7;s8;s1;s2;s3;s4;s10;s10;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;

Duplicates ChEBI194633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.sdf

Formula	C₁₀H₇ClO₂S
MW	226.68
InChIKey	QQKKTOPRRGBBCT-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
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	2.65
logP	3.1818
PSA	65.54
MR	58.3798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.42528
PM7_Total_Energy_ev	-2357.18441
PM7_Electronic_Energy_ev	-12599.32603
PM7_Dipole_Debye	2.51313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	227.4
PM7_COSMO_Volue_cubic_ang	241.23
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.065228734439834
OPENEYE_Name	2-(5-chlorobenzothiophen-3-yl)acetic acid
SMILES	c1cc(cc2c1scc2CC(=O)O)Cl
Canonical_SMILES	OC(=O)Cc1csc2c1cc(Cl)cc2
InChI	1/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,7,9,14,11,12,13/E:(12,13)/F:2,1,10,3,4,6,8,5,7,9,14,12,11,13/rA:21nCCCCCCCCCCOOSClHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6s9;d9;s9;s4s7;s8;s1;s2;s3;s4;s10;s10;s12;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.4444,-2.8981,0;
Duplicates	ChEBI194633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194633.sdf