CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189863 (2532004)

Formula C₁₂H₈N₂O₂S₂

MW 276.33

InChIKey VKEUTYNAGMHFPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.5252

PSA 109.53

MR 71.2765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.16407

PM7_Total_Energy_ev -2895.80823

PM7_Electronic_Energy_ev -17420.54774

PM7_Dipole_Debye 2.38942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -1.553

PM7_COSMO_Area_square_ang 275.74

PM7_COSMO_Volue_cubic_ang 295.62

PM7_Electron_Affinity_ev 1.553

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.8059001287001286

OPENEYE_Name ~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) benzofuran-2-carbothioate

SMILES c1ccc2c(c1)cc(o2)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1cc2c(o1)cccc2

InChI 1/C12H8N2O2S2/c1-7-13-14-12(17-7)18-11(15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,1H3

InChI_3D 1S/C12H8N2O2S2/c1-7-13-14-12(17-7)18-11(15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,9,6,7,8,11,10,13,14,15,16,17,18/rA:26nCCCCCCCCCCCCNNOOSSHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;s9;d9;d10s13;d11;s7s8;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;/rC:-7.5454,.4843,0;-7.235,1.441,0;-6.8735,-.2571,0;-6.2525,1.6562,0;-5.0796,-.6445,0;-5.8946,-.0527,0;-5.5837,.9051,0;-4.265,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1055,-1.3389,0;-4.5767,.9054,0;-.8125,.5908,0;-2.571,.3086,0;-8.0343,.3795,0;-7.5707,1.8115,0;-7.0281,-.7326,0;-6.0982,2.1318,0;-5.0795,-1.1445,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;

Duplicates CHEMBL5189863

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.sdf

Formula	C₁₂H₈N₂O₂S₂
MW	276.33
InChIKey	VKEUTYNAGMHFPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.5252
PSA	109.53
MR	71.2765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.16407
PM7_Total_Energy_ev	-2895.80823
PM7_Electronic_Energy_ev	-17420.54774
PM7_Dipole_Debye	2.38942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-1.553
PM7_COSMO_Area_square_ang	275.74
PM7_COSMO_Volue_cubic_ang	295.62
PM7_Electron_Affinity_ev	1.553
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.8059001287001286
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) benzofuran-2-carbothioate
SMILES	c1ccc2c(c1)cc(o2)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1cc2c(o1)cccc2
InChI	1/C12H8N2O2S2/c1-7-13-14-12(17-7)18-11(15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,1H3
InChI_3D	1S/C12H8N2O2S2/c1-7-13-14-12(17-7)18-11(15)10-6-8-4-2-3-5-9(8)16-10/h2-6H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,9,6,7,8,11,10,13,14,15,16,17,18/rA:26nCCCCCCCCCCCCNNOOSSHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;s9;d9;d10s13;d11;s7s8;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;/rC:-7.5454,.4843,0;-7.235,1.441,0;-6.8735,-.2571,0;-6.2525,1.6562,0;-5.0796,-.6445,0;-5.8946,-.0527,0;-5.5837,.9051,0;-4.265,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1055,-1.3389,0;-4.5767,.9054,0;-.8125,.5908,0;-2.571,.3086,0;-8.0343,.3795,0;-7.5707,1.8115,0;-7.0281,-.7326,0;-6.0982,2.1318,0;-5.0795,-1.1445,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;
Duplicates	CHEMBL5189863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189863.sdf