CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102513_t0 (2663)

Formula C₁₁H₁₀N₆S

MW 258.3

InChIKey VQBYNTMUWHUSJX-WYDWNVCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 1.74388

PSA 131.68

MR 72.2604

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.08142

PM7_Total_Energy_ev -2777.77234

PM7_Electronic_Energy_ev -17309.75105

PM7_Dipole_Debye 6.68396

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 279.74

PM7_COSMO_Volue_cubic_ang 293.55

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.5522398202840266

OPENEYE_Name (1~{Z})-5-amino-3-(4-cyanophenyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid

SMILES C(#N)c1ccc(cc1)c2nc(n(n2)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cc1)C#N)S

InChI 1/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)/f/h18H,13H2

InChI_3D 1S/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)

AuxInfo 1/1/N:11,2,3,4,5,1,6,7,8,9,10,12,17,15,13,14,16,18/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNNSHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;;;;t1;s8d9;d8;w10s11;s9s10s14;s9;s10;s2;s3;s4;s5;s11;s11;s11;s17;s17;s18;/rC:2.3533,-3.2473,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;1.7665,-2.4376,0;.5868,-.8097,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;2.9401,-4.057,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;

Duplicates CHEMBL102513_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.sdf

Formula	C₁₁H₁₀N₆S
MW	258.3
InChIKey	VQBYNTMUWHUSJX-WYDWNVCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	1.74388
PSA	131.68
MR	72.2604
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.08142
PM7_Total_Energy_ev	-2777.77234
PM7_Electronic_Energy_ev	-17309.75105
PM7_Dipole_Debye	6.68396
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	279.74
PM7_COSMO_Volue_cubic_ang	293.55
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.5522398202840266
OPENEYE_Name	(1~{Z})-5-amino-3-(4-cyanophenyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	C(#N)c1ccc(cc1)c2nc(n(n2)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cc1)C#N)S
InChI	1/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)/f/h18H,13H2
InChI_3D	1S/C11H10N6S/c1-14-11(18)17-10(13)15-9(16-17)8-4-2-7(6-12)3-5-8/h2-5H,1H3,(H,14,18)(H2,13,15,16)
AuxInfo	1/1/N:11,2,3,4,5,1,6,7,8,9,10,12,17,15,13,14,16,18/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCNNNNNNSHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;;;;t1;s8d9;d8;w10s11;s9s10s14;s9;s10;s2;s3;s4;s5;s11;s11;s11;s17;s17;s18;/rC:2.3533,-3.2473,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;1.7665,-2.4376,0;.5868,-.8097,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;2.9401,-4.057,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;
Duplicates	CHEMBL102513_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102513_t0.sdf