CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110693_p0_t1 (11568)

Formula C₈H₇N₄O₂

MW 191.17

InChIKey RGNJXBIEIUKHNR-GZXDTWNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.639

PSA 94.4

MR 47.9071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.38946

PM7_Total_Energy_ev -2403.32155

PM7_Electronic_Energy_ev -12426.44261

PM7_Dipole_Debye 6.78006

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.628

PM7_LUMO_Energy_ev -5.736

PM7_COSMO_Area_square_ang 213.02

PM7_COSMO_Volue_cubic_ang 211.64

PM7_Electron_Affinity_ev 5.736

PM7_Ionization_Energy_ev 13.628

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -9.682

PM7_Electronigativity_ev 9.682

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 11.877993411049165

OPENEYE_Name 2-(5-formyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbaldehyde

SMILES c1c([nH]c(n1)c2[nH]c(c[nH+]2)C=O)C=O

Canonical_SMILES O=Cc1cnc([nH]1)c1[nH]cc([nH]1)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)/p+1/fC8H7N4O2/h9,11-12H/q+1

InChI_3D 1S/C8H7N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4,9,11H,(H,10,12)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,8,7,4,3,6,5,12,9,11,10,14,13/rA:21nCCCCCCCCNNNN+OOHHHHHHH/rB:;d1;d2;;s5;s3;s4;s1d5;s3s5;s4s6;s2d6;d7;d8;s1;s2;s7;s8;s10;s11;s12;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2577,1.2606,0;4.8353,.951,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.466,2.2386,0;5.0436,-.0271,0;-.2944,-.4041,0;3.8721,2.6157,0;-1.6291,.9258,0;5.2068,1.2857,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL110693_p0_t1;CHEMBL110693_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.sdf

Formula	C₈H₇N₄O₂
MW	191.17
InChIKey	RGNJXBIEIUKHNR-GZXDTWNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.639
PSA	94.4
MR	47.9071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.38946
PM7_Total_Energy_ev	-2403.32155
PM7_Electronic_Energy_ev	-12426.44261
PM7_Dipole_Debye	6.78006
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.628
PM7_LUMO_Energy_ev	-5.736
PM7_COSMO_Area_square_ang	213.02
PM7_COSMO_Volue_cubic_ang	211.64
PM7_Electron_Affinity_ev	5.736
PM7_Ionization_Energy_ev	13.628
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-9.682
PM7_Electronigativity_ev	9.682
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	11.877993411049165
OPENEYE_Name	2-(5-formyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-5-carbaldehyde
SMILES	c1c([nH]c(n1)c2[nH]c(c[nH+]2)C=O)C=O
Canonical_SMILES	O=Cc1cnc([nH]1)c1[nH]cc([nH]1)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)/p+1/fC8H7N4O2/h9,11-12H/q+1
InChI_3D	1S/C8H7N4O2/c13-3-5-1-9-7(11-5)8-10-2-6(4-14)12-8/h1-4,9,11H,(H,10,12)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,8,7,4,3,6,5,12,9,11,10,14,13/rA:21nCCCCCCCCNNNN+OOHHHHHHH/rB:;d1;d2;;s5;s3;s4;s1d5;s3s5;s4s6;s2d6;d7;d8;s1;s2;s7;s8;s10;s11;s12;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2577,1.2606,0;4.8353,.951,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.466,2.2386,0;5.0436,-.0271,0;-.2944,-.4041,0;3.8721,2.6157,0;-1.6291,.9258,0;5.2068,1.2857,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL110693_p0_t1;CHEMBL110693_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p0_t1.sdf