CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109284_p0 (9966)

Formula C₇H₈N₄S

MW 180.23

InChIKey OIYRVYKHXZPQCQ-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

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 1.84

logP 1.5217

PSA 82.66

MR 47.8904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.62169

PM7_Total_Energy_ev -1888.42087

PM7_Electronic_Energy_ev -9977.88961

PM7_Dipole_Debye 1.84898

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.144

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 202.56

PM7_COSMO_Volue_cubic_ang 201.84

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.144

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.1745

PM7_Electronigativity_ev 4.1745

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.1950434878448166

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

SMILES c1c[nH]c(n1)c2nc(c[nH]2)SC

Canonical_SMILES CSc1c[nH]c(n1)c1ncc[nH]1

InChI 1/C7H8N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H8N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,10,11,9,12/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9,12/rA:20nCCCCCCCNNNNSHHHHHHHH/rB:d1;;d3;;s5;;s1d5;s4d6;s2s5;s3s6;s4s7;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;3.761,3.9339,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;4.1665,3.0198,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.304,3.7311,0;4.218,4.1366,0;3.5582,4.3909,0;.4999,2.0426,0;3.0777,.169,0;

Duplicates CHEMBL109284_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.sdf

Formula	C₇H₈N₄S
MW	180.23
InChIKey	OIYRVYKHXZPQCQ-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
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	1.84
logP	1.5217
PSA	82.66
MR	47.8904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.62169
PM7_Total_Energy_ev	-1888.42087
PM7_Electronic_Energy_ev	-9977.88961
PM7_Dipole_Debye	1.84898
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.144
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	202.56
PM7_COSMO_Volue_cubic_ang	201.84
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.144
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.1745
PM7_Electronigativity_ev	4.1745
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.1950434878448166
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-methylsulfanyl-1~{H}-imidazole
SMILES	c1c[nH]c(n1)c2nc(c[nH]2)SC
Canonical_SMILES	CSc1c[nH]c(n1)c1ncc[nH]1
InChI	1/C7H8N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H8N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,10,11,9,12/E:(2,3)(8,9)/F:7,2,1,3,4,5,6,10,8,11,9,12/rA:20nCCCCCCCNNNNSHHHHHHHH/rB:d1;;d3;;s5;;s1d5;s4d6;s2s5;s3s6;s4s7;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;3.761,3.9339,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;4.1665,3.0198,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;3.304,3.7311,0;4.218,4.1366,0;3.5582,4.3909,0;.4999,2.0426,0;3.0777,.169,0;
Duplicates	CHEMBL109284_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p0.sdf