CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111784_p7_t0 (12874)

Formula C₈H₁₁N₄S₂

MW 227.32

InChIKey ONTQNTYEQJRELJ-URSQAAJCNA-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 222.57891

PM7_Total_Energy_ev -2221.99656

PM7_Electronic_Energy_ev -12924.64734

PM7_Dipole_Debye 6.99425

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -4.829

PM7_COSMO_Area_square_ang 248.81

PM7_COSMO_Volue_cubic_ang 254.88

PM7_Electron_Affinity_ev 4.829

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 6.137

PM7_Global_Hardness_ev 3.0685

PM7_Global_Softness_ev 0.32589212970506765

PM7_Chemical_Potential_ev -7.8975

PM7_Electronigativity_ev 7.8975

PM7_Back_Donation_Energy_ev -0.767125

PM7_Electrophilicity_ev 10.163028556297865

OPENEYE_Name 4-methylsulfanyl-2-(4-methylsulfanyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole

SMILES c1c(nc([nH]1)c2[nH+]c(c[nH]2)SC)SC

Canonical_SMILES CSc1c[nH]c(n1)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/h9-11H/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:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:8,7,2,1,4,3,6,5,12,11,10,9,14,13/rA:25nCCCCCCCCNN+NNSSHHHHHHHHHHH/rB:;d1;d2;;s5;;;s3d5;s4d6;s1s5;s2s6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s11;s12;s10;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;.1232,-2.6742,0;5.8847,.6685,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.2824,-1.7601,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.5802,-2.4715,0;-.3339,-2.877,0;.3259,-3.1313,0;5.55,1.04,0;6.2194,.2971,0;6.2562,1.0032,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL111784_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.sdf

Formula	C₈H₁₁N₄S₂
MW	227.32
InChIKey	ONTQNTYEQJRELJ-URSQAAJCNA-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	222.57891
PM7_Total_Energy_ev	-2221.99656
PM7_Electronic_Energy_ev	-12924.64734
PM7_Dipole_Debye	6.99425
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-4.829
PM7_COSMO_Area_square_ang	248.81
PM7_COSMO_Volue_cubic_ang	254.88
PM7_Electron_Affinity_ev	4.829
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	6.137
PM7_Global_Hardness_ev	3.0685
PM7_Global_Softness_ev	0.32589212970506765
PM7_Chemical_Potential_ev	-7.8975
PM7_Electronigativity_ev	7.8975
PM7_Back_Donation_Energy_ev	-0.767125
PM7_Electrophilicity_ev	10.163028556297865
OPENEYE_Name	4-methylsulfanyl-2-(4-methylsulfanyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2[nH+]c(c[nH]2)SC)SC
Canonical_SMILES	CSc1c[nH]c(n1)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/h9-11H/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:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:8,7,2,1,4,3,6,5,12,11,10,9,14,13/rA:25nCCCCCCCCNN+NNSSHHHHHHHHHHH/rB:;d1;d2;;s5;;;s3d5;s4d6;s1s5;s2s6;s3s7;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s11;s12;s10;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;.1232,-2.6742,0;5.8847,.6685,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-.2824,-1.7601,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.5802,-2.4715,0;-.3339,-2.877,0;.3259,-3.1313,0;5.55,1.04,0;6.2194,.2971,0;6.2562,1.0032,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL111784_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111784_p7_t0.sdf