CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109284_p7 (9967)

Formula C₇H₉N₄S

MW 181.24

InChIKey OIYRVYKHXZPQCQ-CLJIAYRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

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 2.16

logP 1.7359

PSA 85.56

MR 48.8531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.73721

PM7_Total_Energy_ev -1895.15081

PM7_Electronic_Energy_ev -10163.9847

PM7_Dipole_Debye 3.56511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.342

PM7_LUMO_Energy_ev -4.904

PM7_COSMO_Area_square_ang 206.86

PM7_COSMO_Volue_cubic_ang 206.1

PM7_Electron_Affinity_ev 4.904

PM7_Ionization_Energy_ev 12.342

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -8.623

PM7_Electronigativity_ev 8.623

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 9.996790669534821

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

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

Canonical_SMILES CSc1c[nH]c([nH]1)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)/p+1/fC7H9N4S/h8,10-11H/q+1

InChI_3D 1S/C7H9N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4,10-11H,1H3,(H,8,9)

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:21nCCCCCCCNN+NNSHHHHHHHHH/rB:d1;;d3;;s5;;s1d5;s4d6;s2s5;s3s6;s4s7;s1;s2;s3;s7;s7;s7;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;5.5782,1.6204,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;4.8353,.951,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;5.2435,1.9919,0;5.9129,1.249,0;5.9497,1.9551,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL109284_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.sdf

Formula	C₇H₉N₄S
MW	181.24
InChIKey	OIYRVYKHXZPQCQ-CLJIAYRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
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	2.16
logP	1.7359
PSA	85.56
MR	48.8531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.73721
PM7_Total_Energy_ev	-1895.15081
PM7_Electronic_Energy_ev	-10163.9847
PM7_Dipole_Debye	3.56511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.342
PM7_LUMO_Energy_ev	-4.904
PM7_COSMO_Area_square_ang	206.86
PM7_COSMO_Volue_cubic_ang	206.1
PM7_Electron_Affinity_ev	4.904
PM7_Ionization_Energy_ev	12.342
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-8.623
PM7_Electronigativity_ev	8.623
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	9.996790669534821
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-methylsulfanyl-1~{H}-imidazol-3-ium
SMILES	c1c[nH]c(n1)c2[nH+]c(c[nH]2)SC
Canonical_SMILES	CSc1c[nH]c([nH]1)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)/p+1/fC7H9N4S/h8,10-11H/q+1
InChI_3D	1S/C7H9N4S/c1-12-5-4-10-7(11-5)6-8-2-3-9-6/h2-4,10-11H,1H3,(H,8,9)
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:21nCCCCCCCNN+NNSHHHHHHHHH/rB:d1;;d3;;s5;;s1d5;s4d6;s2s5;s3s6;s4s7;s1;s2;s3;s7;s7;s7;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;5.5782,1.6204,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;4.8353,.951,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;5.2435,1.9919,0;5.9129,1.249,0;5.9497,1.9551,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL109284_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109284_p7.sdf