CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111784_p0_t1 (12873)

Formula C₈H₁₁N₄S₂

MW 227.32

InChIKey ONTQNTYEQJRELJ-NGVJPOMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.4578

PSA 110.86

MR 60.5741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.41278

PM7_Total_Energy_ev -2221.96878

PM7_Electronic_Energy_ev -12846.80257

PM7_Dipole_Debye 3.57479

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.475

PM7_LUMO_Energy_ev -4.755

PM7_COSMO_Area_square_ang 248.84

PM7_COSMO_Volue_cubic_ang 253.43

PM7_Electron_Affinity_ev 4.755

PM7_Ionization_Energy_ev 11.475

PM7_Energy_Gap_ev 6.72

PM7_Global_Hardness_ev 3.36

PM7_Global_Softness_ev 0.2976190476190476

PM7_Chemical_Potential_ev -8.115

PM7_Electronigativity_ev 8.115

PM7_Back_Donation_Energy_ev -0.84

PM7_Electrophilicity_ev 9.799587053571429

OPENEYE_Name 5-methylsulfanyl-2-(5-methylsulfanyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole

SMILES c1c([nH]c(n1)c2[nH]c(c[nH+]2)SC)SC

Canonical_SMILES CSc1cnc([nH]1)c1[nH]cc([nH]1)SC

InChI 1/C8H10N4S2/c1-13-5-3-9-7(11-5)8-10-4-6(12-8)14-2/h3-4H,1-2H3,(H,9,11)(H,10,12)/p+1/fC8H11N4S2/h9,11-12H/q+1

InChI_3D 1S/C8H11N4S2/c1-13-5-3-9-7(11-5)8-10-4-6(12-8)14-2/h3-4,9,11H,1-2H3,(H,10,12)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:8,7,2,1,4,3,6,5,12,9,11,10,14,13/rA:25nCCCCCCCCNNNN+SSHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d5;s3s5;s4s6;s2d6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.0006,.5911,0;5.5782,1.6204,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.2577,1.2606,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;5.2435,1.9919,0;5.9129,1.249,0;5.9497,1.9551,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL111784_p0_t1;CHEMBL111784_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.sdf

Formula	C₈H₁₁N₄S₂
MW	227.32
InChIKey	ONTQNTYEQJRELJ-NGVJPOMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.4578
PSA	110.86
MR	60.5741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.41278
PM7_Total_Energy_ev	-2221.96878
PM7_Electronic_Energy_ev	-12846.80257
PM7_Dipole_Debye	3.57479
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.475
PM7_LUMO_Energy_ev	-4.755
PM7_COSMO_Area_square_ang	248.84
PM7_COSMO_Volue_cubic_ang	253.43
PM7_Electron_Affinity_ev	4.755
PM7_Ionization_Energy_ev	11.475
PM7_Energy_Gap_ev	6.72
PM7_Global_Hardness_ev	3.36
PM7_Global_Softness_ev	0.2976190476190476
PM7_Chemical_Potential_ev	-8.115
PM7_Electronigativity_ev	8.115
PM7_Back_Donation_Energy_ev	-0.84
PM7_Electrophilicity_ev	9.799587053571429
OPENEYE_Name	5-methylsulfanyl-2-(5-methylsulfanyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole
SMILES	c1c([nH]c(n1)c2[nH]c(c[nH+]2)SC)SC
Canonical_SMILES	CSc1cnc([nH]1)c1[nH]cc([nH]1)SC
InChI	1/C8H10N4S2/c1-13-5-3-9-7(11-5)8-10-4-6(12-8)14-2/h3-4H,1-2H3,(H,9,11)(H,10,12)/p+1/fC8H11N4S2/h9,11-12H/q+1
InChI_3D	1S/C8H11N4S2/c1-13-5-3-9-7(11-5)8-10-4-6(12-8)14-2/h3-4,9,11H,1-2H3,(H,10,12)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:8,7,2,1,4,3,6,5,12,9,11,10,14,13/rA:25nCCCCCCCCNNNN+SSHHHHHHHHHHH/rB:;d1;d2;;s5;;;s1d5;s3s5;s4s6;s2d6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s10;s11;s12;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-2.0006,.5911,0;5.5782,1.6204,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.2577,1.2606,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;-1.6659,.2197,0;-2.3353,.9626,0;-2.372,.2564,0;5.2435,1.9919,0;5.9129,1.249,0;5.9497,1.9551,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL111784_p0_t1;CHEMBL111784_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t1.sdf