CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111784_p0_t0 (12872)

Formula C₈H₁₀N₄S₂

MW 226.31

InChIKey ONTQNTYEQJRELJ-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

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 2.8

logP 2.2436

PSA 107.96

MR 59.6114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.30948

PM7_Total_Energy_ev -2215.22992

PM7_Electronic_Energy_ev -12725.81211

PM7_Dipole_Debye 0.00122

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 244.49

PM7_COSMO_Volue_cubic_ang 251.89

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.21324130545966

OPENEYE_Name 4-methylsulfanyl-2-(4-methylsulfanyl-1~{H}-imidazol-2-yl)-1~{H}-imidazole

SMILES c1c(nc([nH]1)c2nc(c[nH]2)SC)SC

Canonical_SMILES CSc1nc([nH]c1)c1[nH]cc(n1)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)/f/h9-10H

InChI_3D 1S/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)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNSSHHHHHHHHHH/rB:;d1;d2;;s5;;;s3d5;s4d6;s1s5;s2s6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s11;s12;/rC:;3.8839,1.2562,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;.1232,-2.6742,0;5.8876,.663,0;1.3079,-.9519,0;3.3812,-.2813,0;.8072,.5907,0;2.8836,1.2623,0;-.2824,-1.7601,0;5.1435,-.0051,0;-.4756,.1543,0;4.179,1.6599,0;.5802,-2.4715,0;-.3339,-2.877,0;.3259,-3.1313,0;6.2216,.291,0;5.5535,1.035,0;6.2596,.9971,0;.8064,1.0907,0;2.5914,1.6681,0;

Duplicates CHEMBL111784_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.sdf

Formula	C₈H₁₀N₄S₂
MW	226.31
InChIKey	ONTQNTYEQJRELJ-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
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	2.8
logP	2.2436
PSA	107.96
MR	59.6114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.30948
PM7_Total_Energy_ev	-2215.22992
PM7_Electronic_Energy_ev	-12725.81211
PM7_Dipole_Debye	0.00122
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	244.49
PM7_COSMO_Volue_cubic_ang	251.89
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.21324130545966
OPENEYE_Name	4-methylsulfanyl-2-(4-methylsulfanyl-1~{H}-imidazol-2-yl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2nc(c[nH]2)SC)SC
Canonical_SMILES	CSc1nc([nH]c1)c1[nH]cc(n1)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)/f/h9-10H
InChI_3D	1S/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)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNSSHHHHHHHHHH/rB:;d1;d2;;s5;;;s3d5;s4d6;s1s5;s2s6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s11;s12;/rC:;3.8839,1.2562,0;.3065,-.9519,0;4.1929,.3052,0;1.6196,0,0;2.5711,.3078,0;.1232,-2.6742,0;5.8876,.663,0;1.3079,-.9519,0;3.3812,-.2813,0;.8072,.5907,0;2.8836,1.2623,0;-.2824,-1.7601,0;5.1435,-.0051,0;-.4756,.1543,0;4.179,1.6599,0;.5802,-2.4715,0;-.3339,-2.877,0;.3259,-3.1313,0;6.2216,.291,0;5.5535,1.035,0;6.2596,.9971,0;.8064,1.0907,0;2.5914,1.6681,0;
Duplicates	CHEMBL111784_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p0_t0.sdf