CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185870 (2527682)

Formula C₁₁H₉ClN₂O₂S

MW 268.72

InChIKey XVKKLPBDAXHFGP-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.0089

PSA 91.02

MR 68.9014

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.45865

PM7_Total_Energy_ev -2879.2163

PM7_Electronic_Energy_ev -16354.40712

PM7_Dipole_Debye 4.86449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 272.93

PM7_COSMO_Volue_cubic_ang 288.55

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 3.270858278647148

OPENEYE_Name 5-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CSc1c[nH]c(=O)c(=O)[nH]1

InChI 1/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)6-17-9-5-13-10(15)11(16)14-9/h1-5H,6H2,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)6-17-9-5-13-10(15)11(16)14-9/h1-5H,6H2,(H,13,15)(H,14,16)

AuxInfo 1/1/N:1,2,3,4,7,11,5,6,8,9,10,17,12,13,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s7s9;s8s10;d9;d10;s8s11;s6;s1;s2;s3;s4;s7;s11;s11;s12;s13;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;-5.1993,-1.0151,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5185870

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.sdf

Formula	C₁₁H₉ClN₂O₂S
MW	268.72
InChIKey	XVKKLPBDAXHFGP-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.0089
PSA	91.02
MR	68.9014
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.45865
PM7_Total_Energy_ev	-2879.2163
PM7_Electronic_Energy_ev	-16354.40712
PM7_Dipole_Debye	4.86449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	272.93
PM7_COSMO_Volue_cubic_ang	288.55
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	3.270858278647148
OPENEYE_Name	5-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CSc1c[nH]c(=O)c(=O)[nH]1
InChI	1/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)6-17-9-5-13-10(15)11(16)14-9/h1-5H,6H2,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C11H9ClN2O2S/c12-8-3-1-7(2-4-8)6-17-9-5-13-10(15)11(16)14-9/h1-5H,6H2,(H,13,15)(H,14,16)
AuxInfo	1/1/N:1,2,3,4,7,11,5,6,8,9,10,17,12,13,14,15,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCNNOOSClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;s5;s7s9;s8s10;d9;d10;s8s11;s6;s1;s2;s3;s4;s7;s11;s11;s12;s13;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;-5.1993,-1.0151,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5185870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185870.sdf