CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186991 (2528876)

Formula C₉H₉ClN₂O₂S

MW 244.7

InChIKey BJXIBAQYWKHJTD-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.8637

PSA 97.49

MR 61.4591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.20166

PM7_Total_Energy_ev -2634.14981

PM7_Electronic_Energy_ev -14377.68087

PM7_Dipole_Debye 2.99631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 250.37

PM7_COSMO_Volue_cubic_ang 261.56

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.4490639030137666

OPENEYE_Name ~{S}-[2-(2-chloroanilino)-2-oxo-ethyl] carbamothioate

SMILES c1ccc(c(c1)NC(=O)CSC(=O)N)Cl

Canonical_SMILES O=C(Nc1ccccc1Cl)CSC(=O)N

InChI 1/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)/f/h12H,11H2

InChI_3D 1S/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)

AuxInfo 1/1/N:2,1,4,3,9,6,5,7,8,15,10,11,12,13,14/F:m/rA:24nCCCCCCCCCNNOOSClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5s7;d7;d8;s8s9;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;6.0666,2.4874,0;1.735,2.0001,0;2.5966,.4976,0;5.1961,.9899,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;6.4989,2.2361,0;6.0681,2.9874,0;1.7365,2.5001,0;

Duplicates CHEMBL5186991

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.sdf

Formula	C₉H₉ClN₂O₂S
MW	244.7
InChIKey	BJXIBAQYWKHJTD-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.8637
PSA	97.49
MR	61.4591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.20166
PM7_Total_Energy_ev	-2634.14981
PM7_Electronic_Energy_ev	-14377.68087
PM7_Dipole_Debye	2.99631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	250.37
PM7_COSMO_Volue_cubic_ang	261.56
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.4490639030137666
OPENEYE_Name	~{S}-[2-(2-chloroanilino)-2-oxo-ethyl] carbamothioate
SMILES	c1ccc(c(c1)NC(=O)CSC(=O)N)Cl
Canonical_SMILES	O=C(Nc1ccccc1Cl)CSC(=O)N
InChI	1/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)/f/h12H,11H2
InChI_3D	1S/C9H9ClN2O2S/c10-6-3-1-2-4-7(6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
AuxInfo	1/1/N:2,1,4,3,9,6,5,7,8,15,10,11,12,13,14/F:m/rA:24nCCCCCCCCCNNOOSClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s5s7;d7;d8;s8s9;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;6.0666,2.4874,0;1.735,2.0001,0;2.5966,.4976,0;5.1961,.9899,0;4.3345,2.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7158,1.5613,0;3.2183,2.4288,0;6.4989,2.2361,0;6.0681,2.9874,0;1.7365,2.5001,0;
Duplicates	CHEMBL5186991
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186991.sdf