CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110853_p7_t0 (11751)

Formula C₁₃H₁₀N₅

MW 236.26

InChIKey FXWGSHUOBJORNK-UWWBHJPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.55268

PSA 84.05

MR 67.2831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 287.01415

PM7_Total_Energy_ev -2653.83097

PM7_Electronic_Energy_ev -16350.24039

PM7_Dipole_Debye 6.59427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.048

PM7_LUMO_Energy_ev -5.099

PM7_COSMO_Area_square_ang 269.71

PM7_COSMO_Volue_cubic_ang 278.43

PM7_Electron_Affinity_ev 5.099

PM7_Ionization_Energy_ev 13.048

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -9.0735

PM7_Electronigativity_ev 9.0735

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 10.357076644860989

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

SMILES C(#N)c1c[nH]c(n1)c2[nH+]c(c[nH]2)c3ccccc3

Canonical_SMILES N#Cc1c[nH]c(n1)c1[nH]cc([nH]1)c1ccccc1

InChI 1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/p+1/fC13H10N5/h15-16,18H/q+1

InChI_3D 1S/C13H10N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8,16,18H,(H,15,17)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,17,18,15,16/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNN+NNHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s9d12;s11d13;s7s12;s8s13;s2;s3;s4;s5;s6;s7;s8;s17;s18;s16;/rC:-.2824,-1.7601,0;7.0541,-.6214,0;6.3131,-1.293,0;6.8486,.3573,0;5.357,-.9827,0;5.8925,.6675,0;;3.8842,1.2597,0;.3065,-.9519,0;5.1418,-.0009,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;7.5297,-.7757,0;6.418,-1.7819,0;7.2206,.6915,0;4.9865,-1.3185,0;5.7898,1.1569,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL110853_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.sdf

Formula	C₁₃H₁₀N₅
MW	236.26
InChIKey	FXWGSHUOBJORNK-UWWBHJPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.55268
PSA	84.05
MR	67.2831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	287.01415
PM7_Total_Energy_ev	-2653.83097
PM7_Electronic_Energy_ev	-16350.24039
PM7_Dipole_Debye	6.59427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.048
PM7_LUMO_Energy_ev	-5.099
PM7_COSMO_Area_square_ang	269.71
PM7_COSMO_Volue_cubic_ang	278.43
PM7_Electron_Affinity_ev	5.099
PM7_Ionization_Energy_ev	13.048
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-9.0735
PM7_Electronigativity_ev	9.0735
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	10.357076644860989
OPENEYE_Name	2-(4-phenyl-1~{H}-imidazol-3-ium-2-yl)-1~{H}-imidazole-4-carbonitrile
SMILES	C(#N)c1c[nH]c(n1)c2[nH+]c(c[nH]2)c3ccccc3
Canonical_SMILES	N#Cc1c[nH]c(n1)c1[nH]cc([nH]1)c1ccccc1
InChI	1/C13H9N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8H,(H,15,17)(H,16,18)/p+1/fC13H10N5/h15-16,18H/q+1
InChI_3D	1S/C13H10N5/c14-6-10-7-15-12(17-10)13-16-8-11(18-13)9-4-2-1-3-5-9/h1-5,7-8,16,18H,(H,15,17)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,10,9,11,12,13,14,17,18,15,16/E:(2,3)(4,5)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNN+NNHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1d7;d5s6;d8s10;;s12;t1;s9d12;s11d13;s7s12;s8s13;s2;s3;s4;s5;s6;s7;s8;s17;s18;s16;/rC:-.2824,-1.7601,0;7.0541,-.6214,0;6.3131,-1.293,0;6.8486,.3573,0;5.357,-.9827,0;5.8925,.6675,0;;3.8842,1.2597,0;.3065,-.9519,0;5.1418,-.0009,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;7.5297,-.7757,0;6.418,-1.7819,0;7.2206,.6915,0;4.9865,-1.3185,0;5.7898,1.1569,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL110853_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110853_p7_t0.sdf