CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194500 (2537113)

Formula C₆H₄N₂O₂S

MW 168.17

InChIKey WOQHXCRNXSUHIJ-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

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 0.46

logP 0.2779

PSA 93.96

MR 43.0664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.62606

PM7_Total_Energy_ev -1930.34167

PM7_Electronic_Energy_ev -8973.73122

PM7_Dipole_Debye 6.28903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 170.37

PM7_COSMO_Volue_cubic_ang 169.58

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.2495127030539313

OPENEYE_Name 1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione

SMILES c1csc2c1[nH]c(=O)c(=O)[nH]2

Canonical_SMILES O=c1[nH]c2sccc2[nH]c1=O

InChI 1/C6H4N2O2S/c9-4-5(10)8-6-3(7-4)1-2-11-6/h1-2H,(H,7,9)(H,8,10)/f/h7-8H

InChI_3D 1S/C6H4N2O2S/c9-4-5(10)8-6-3(7-4)1-2-11-6/h1-2H,(H,7,9)(H,8,10)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,10,11/F:m/rA:15nCCCCCCNNOOSHHHH/rB:d1;s1;d3;;s5;s3s5;s4s6;d5;d6;s2s4;s1;s2;s7;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;.8677,-.9978,0;.868,2.0138,0;

Duplicates CHEMBL5194500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.sdf

Formula	C₆H₄N₂O₂S
MW	168.17
InChIKey	WOQHXCRNXSUHIJ-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
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	0.46
logP	0.2779
PSA	93.96
MR	43.0664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.62606
PM7_Total_Energy_ev	-1930.34167
PM7_Electronic_Energy_ev	-8973.73122
PM7_Dipole_Debye	6.28903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	170.37
PM7_COSMO_Volue_cubic_ang	169.58
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.2495127030539313
OPENEYE_Name	1,4-dihydrothieno[2,3-b]pyrazine-2,3-dione
SMILES	c1csc2c1[nH]c(=O)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c2sccc2[nH]c1=O
InChI	1/C6H4N2O2S/c9-4-5(10)8-6-3(7-4)1-2-11-6/h1-2H,(H,7,9)(H,8,10)/f/h7-8H
InChI_3D	1S/C6H4N2O2S/c9-4-5(10)8-6-3(7-4)1-2-11-6/h1-2H,(H,7,9)(H,8,10)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,10,11/F:m/rA:15nCCCCCCNNOOSHHHH/rB:d1;s1;d3;;s5;s3s5;s4s6;d5;d6;s2s4;s1;s2;s7;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.8653,-.5013,0;-.8675,1.5032,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;.8677,-.9978,0;.868,2.0138,0;
Duplicates	CHEMBL5194500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194500.sdf