CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110693_p0_t0 (11567)

Formula C₈H₆N₄O₂

MW 190.16

InChIKey RGNJXBIEIUKHNR-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 0.4248

PSA 91.5

MR 46.9444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.23812

PM7_Total_Energy_ev -2396.88563

PM7_Electronic_Energy_ev -12219.0319

PM7_Dipole_Debye 0.00466

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 210

PM7_COSMO_Volue_cubic_ang 206.94

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.191

PM7_Electronigativity_ev 5.191

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.988077289864715

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

SMILES c1c(nc([nH]1)c2nc(c[nH]2)C=O)C=O

Canonical_SMILES O=Cc1nc([nH]c1)c1[nH]cc(n1)C=O

InChI 1/C8H6N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4H,(H,9,11)(H,10,12)/f/h9-10H

InChI_3D 1S/C8H6N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4H,(H,9,11)(H,10,12)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNNNOOHHHHHH/rB:;d1;d2;;s5;s3;s4;s3d5;s4d6;s1s5;s2s6;d7;d8;s1;s2;s7;s8;s11;s12;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;4.473,2.0679,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-1.2767,-1.6543,0;5.4674,1.962,0;-.4756,.1543,0;4.6663,.1534,0;-.0796,-2.2172,0;4.2703,2.5249,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL110693_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.sdf

Formula	C₈H₆N₄O₂
MW	190.16
InChIKey	RGNJXBIEIUKHNR-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	0.4248
PSA	91.5
MR	46.9444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.23812
PM7_Total_Energy_ev	-2396.88563
PM7_Electronic_Energy_ev	-12219.0319
PM7_Dipole_Debye	0.00466
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	210
PM7_COSMO_Volue_cubic_ang	206.94
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.191
PM7_Electronigativity_ev	5.191
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.988077289864715
OPENEYE_Name	2-(4-formyl-1~{H}-imidazol-2-yl)-1~{H}-imidazole-4-carbaldehyde
SMILES	c1c(nc([nH]1)c2nc(c[nH]2)C=O)C=O
Canonical_SMILES	O=Cc1nc([nH]c1)c1[nH]cc(n1)C=O
InChI	1/C8H6N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4H,(H,9,11)(H,10,12)/f/h9-10H
InChI_3D	1S/C8H6N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4H,(H,9,11)(H,10,12)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:20nCCCCCCCCNNNNOOHHHHHH/rB:;d1;d2;;s5;s3;s4;s3d5;s4d6;s1s5;s2s6;d7;d8;s1;s2;s7;s8;s11;s12;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;4.473,2.0679,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;-1.2767,-1.6543,0;5.4674,1.962,0;-.4756,.1543,0;4.6663,.1534,0;-.0796,-2.2172,0;4.2703,2.5249,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL110693_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t0.sdf