CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196840 (2539680)

Formula C₇H₅ClO₃S

MW 204.63

InChIKey SVLBUVOIYMNXIP-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

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 0.84

logP 1.8678

PSA 82.61

MR 46.2688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.83704

PM7_Total_Energy_ev -2256.65175

PM7_Electronic_Energy_ev -10360.72535

PM7_Dipole_Debye 2.33749

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 204.76

PM7_COSMO_Volue_cubic_ang 208.85

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.823

PM7_Electronigativity_ev 5.823

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 4.106992369186046

OPENEYE_Name 5-(2-chloroacetyl)thiophene-3-carboxylic acid

SMILES c1c(csc1C(=O)CCl)C(=O)O

Canonical_SMILES OC(=O)c1cc(sc1)C(=O)CCl

InChI 1/C7H5ClO3S/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H5ClO3S/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)

AuxInfo 1/1/N:1,7,2,3,6,4,5,12,9,8,10,11/E:(10,11)/F:1,7,2,3,6,4,5,12,9,10,8,11/rA:17nCCCCCCCOOOSClHHHHH/rB:;s1d2;d1;s3;s4;s6;d5;d6;s5;s2s4;s7;s1;s2;s7;s7;s10;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.466,2.2385,0;1.1805,-1.7228,0;-2.0006,.591,0;2.583,-.7064,0;.5008,1.5426,0;-1.6743,3.2165,0;-.2944,-.4041,0;1.789,1.1056,0;-1.955,2.1343,0;-.977,2.3426,0;2.8764,-1.1113,0;

Duplicates CHEMBL5196840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.sdf

Formula	C₇H₅ClO₃S
MW	204.63
InChIKey	SVLBUVOIYMNXIP-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
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	0.84
logP	1.8678
PSA	82.61
MR	46.2688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.83704
PM7_Total_Energy_ev	-2256.65175
PM7_Electronic_Energy_ev	-10360.72535
PM7_Dipole_Debye	2.33749
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	204.76
PM7_COSMO_Volue_cubic_ang	208.85
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.823
PM7_Electronigativity_ev	5.823
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	4.106992369186046
OPENEYE_Name	5-(2-chloroacetyl)thiophene-3-carboxylic acid
SMILES	c1c(csc1C(=O)CCl)C(=O)O
Canonical_SMILES	OC(=O)c1cc(sc1)C(=O)CCl
InChI	1/C7H5ClO3S/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H5ClO3S/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)
AuxInfo	1/1/N:1,7,2,3,6,4,5,12,9,8,10,11/E:(10,11)/F:1,7,2,3,6,4,5,12,9,10,8,11/rA:17nCCCCCCCOOOSClHHHHH/rB:;s1d2;d1;s3;s4;s6;d5;d6;s5;s2s4;s7;s1;s2;s7;s7;s10;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.466,2.2385,0;1.1805,-1.7228,0;-2.0006,.591,0;2.583,-.7064,0;.5008,1.5426,0;-1.6743,3.2165,0;-.2944,-.4041,0;1.789,1.1056,0;-1.955,2.1343,0;-.977,2.3426,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5196840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196840.sdf