CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110693_p7_t0 (11569)

Formula C₈H₇N₄O₂

MW 191.17

InChIKey RGNJXBIEIUKHNR-HVZWJJMQNA-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 1.09

logP 0.639

PSA 94.4

MR 47.9071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.11456

PM7_Total_Energy_ev -2403.36579

PM7_Electronic_Energy_ev -12454.4689

PM7_Dipole_Debye 5.42054

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.117

PM7_LUMO_Energy_ev -5.608

PM7_COSMO_Area_square_ang 213.35

PM7_COSMO_Volue_cubic_ang 210.27

PM7_Electron_Affinity_ev 5.608

PM7_Ionization_Energy_ev 13.117

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -9.3625

PM7_Electronigativity_ev 9.3625

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 11.673512618191504

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

SMILES c1c(nc([nH]1)c2[nH+]c(c[nH]2)C=O)C=O

Canonical_SMILES O=Cc1c[nH]c(n1)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/h9-11H/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:1,2,7,8,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,8,7,4,3,6,5,12,11,10,9,14,13/rA:21nCCCCCCCCNN+NNOOHHHHHHH/rB:;d1;d2;;s5;s3;s4;s3d5;s4d6;s1s5;s2s6;d7;d8;s1;s2;s7;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;-.2824,-1.7601,0;5.1418,-.0009,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-1.2767,-1.6543,0;5.3501,-.979,0;-.4756,.1543,0;4.1786,1.6638,0;-.0796,-2.2172,0;5.5133,.3338,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL110693_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.sdf

Formula	C₈H₇N₄O₂
MW	191.17
InChIKey	RGNJXBIEIUKHNR-HVZWJJMQNA-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	1.09
logP	0.639
PSA	94.4
MR	47.9071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.11456
PM7_Total_Energy_ev	-2403.36579
PM7_Electronic_Energy_ev	-12454.4689
PM7_Dipole_Debye	5.42054
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.117
PM7_LUMO_Energy_ev	-5.608
PM7_COSMO_Area_square_ang	213.35
PM7_COSMO_Volue_cubic_ang	210.27
PM7_Electron_Affinity_ev	5.608
PM7_Ionization_Energy_ev	13.117
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-9.3625
PM7_Electronigativity_ev	9.3625
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	11.673512618191504
OPENEYE_Name	2-(4-formyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-4-carbaldehyde
SMILES	c1c(nc([nH]1)c2[nH+]c(c[nH]2)C=O)C=O
Canonical_SMILES	O=Cc1c[nH]c(n1)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/h9-11H/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:1,2,7,8,3,4,5,6,11,12,9,10,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/gE:(1,2)/F:2,1,8,7,4,3,6,5,12,11,10,9,14,13/rA:21nCCCCCCCCNN+NNOOHHHHHHH/rB:;d1;d2;;s5;s3;s4;s3d5;s4d6;s1s5;s2s6;d7;d8;s1;s2;s7;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;-.2824,-1.7601,0;5.1418,-.0009,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;-1.2767,-1.6543,0;5.3501,-.979,0;-.4756,.1543,0;4.1786,1.6638,0;-.0796,-2.2172,0;5.5133,.3338,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL110693_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110693_p7_t0.sdf