CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194702 (107879)

Formula C₈H₇ClO₂S

MW 202.66

InChIKey YPKLXLYGMAWXDO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

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

logP 2.5167

PSA 62.6

MR 49.7518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.56459

PM7_Total_Energy_ev -2111.57658

PM7_Electronic_Energy_ev -9969.6451

PM7_Dipole_Debye 1.89931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 214.86

PM7_COSMO_Volue_cubic_ang 218.78

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.106585292646323

OPENEYE_Name 2-(4-chlorophenyl)sulfanylacetic acid

SMILES c1cc(ccc1SCC(=O)O)Cl

Canonical_SMILES OC(=O)CSc1ccc(cc1)Cl

InChI 1/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,12,10,9,11/E:(1,2)(3,4)/rA:19nCCCCCCCCOOSClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;

Duplicates ChEBI194702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.sdf

Formula	C₈H₇ClO₂S
MW	202.66
InChIKey	YPKLXLYGMAWXDO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
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
logP	2.5167
PSA	62.6
MR	49.7518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.56459
PM7_Total_Energy_ev	-2111.57658
PM7_Electronic_Energy_ev	-9969.6451
PM7_Dipole_Debye	1.89931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	214.86
PM7_COSMO_Volue_cubic_ang	218.78
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.106585292646323
OPENEYE_Name	2-(4-chlorophenyl)sulfanylacetic acid
SMILES	c1cc(ccc1SCC(=O)O)Cl
Canonical_SMILES	OC(=O)CSc1ccc(cc1)Cl
InChI	1/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,12,9,10,11/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,12,10,9,11/E:(1,2)(3,4)/rA:19nCCCCCCCCOOSClHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;s7;s5s8;s6;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,-2,0;.866,-1.5,0;1.7321,-3,0;2.5981,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-1.933,0;1.116,-1.067,0;3.0311,-1.75,0;
Duplicates	ChEBI194702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194702.sdf