CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187403 (2529312)

Formula C₈H₈ClNOS

MW 201.67

InChIKey YWEROQPLZVORDW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.2813

PSA 67.9

MR 53.6937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.70719

PM7_Total_Energy_ev -2015.90434

PM7_Electronic_Energy_ev -10362.44051

PM7_Dipole_Debye 1.71956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 213.05

PM7_COSMO_Volue_cubic_ang 221.08

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.169094926300402

OPENEYE_Name ~{N}-(2-chlorophenyl)-2-sulfanyl-acetamide

SMILES c1ccc(c(c1)NC(=O)CS)Cl

Canonical_SMILES SCC(=O)Nc1ccccc1Cl

InChI 1/C8H8ClNOS/c9-6-3-1-2-4-7(6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)

AuxInfo 1/1/N:2,1,4,3,8,6,5,7,12,9,10,11/F:m/rA:20nCCCCCCCCNOSClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;d7;s8;s6;s1;s2;s3;s4;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;3.4744,4.495,0;

Duplicates CHEMBL5187403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.sdf

Formula	C₈H₈ClNOS
MW	201.67
InChIKey	YWEROQPLZVORDW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.2813
PSA	67.9
MR	53.6937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.70719
PM7_Total_Energy_ev	-2015.90434
PM7_Electronic_Energy_ev	-10362.44051
PM7_Dipole_Debye	1.71956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	213.05
PM7_COSMO_Volue_cubic_ang	221.08
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.169094926300402
OPENEYE_Name	~{N}-(2-chlorophenyl)-2-sulfanyl-acetamide
SMILES	c1ccc(c(c1)NC(=O)CS)Cl
Canonical_SMILES	SCC(=O)Nc1ccccc1Cl
InChI	1/C8H8ClNOS/c9-6-3-1-2-4-7(6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8ClNOS/c9-6-3-1-2-4-7(6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)
AuxInfo	1/1/N:2,1,4,3,8,6,5,7,12,9,10,11/F:m/rA:20nCCCCCCCCNOSClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5s7;d7;s8;s6;s1;s2;s3;s4;s8;s8;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7379,3.0001,0;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;3.4729,3.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;3.4744,4.495,0;
Duplicates	CHEMBL5187403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187403.sdf