CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110043_p7_t0 (10829)

Formula C₁₄H₉F₃N₅

MW 304.26

InChIKey JPMSQYYVZXEVOF-GMPWNRGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

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 3.61

logP 3.57148

PSA 84.05

MR 72.2851

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.68414

PM7_Total_Energy_ev -4160.6668

PM7_Electronic_Energy_ev -24166.06988

PM7_Dipole_Debye 6.04684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.462

PM7_LUMO_Energy_ev -5.351

PM7_COSMO_Area_square_ang 309.26

PM7_COSMO_Volue_cubic_ang 326.06

PM7_Electron_Affinity_ev 5.351

PM7_Ionization_Energy_ev 13.462

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -9.4065

PM7_Electronigativity_ev 9.4065

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 10.908919029712736

OPENEYE_Name 2-[4-[4-(trifluoromethyl)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)c3ccc(cc3)C(F)(F)F

Canonical_SMILES N#Cc1c[nH]c(n1)c1[nH]cc([nH]1)c1ccc(cc1)C(F)(F)F

InChI 1/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)/p+1/fC14H9F3N5/h19-20,22H/q+1

InChI_3D 1S/C14H9F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7,20,22H,(H,19,21)

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,18,19,16,17/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNN+NNFFFHHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s8d12;s11d13;s6s12;s7s13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s18;s19;s17;/rC:-.2824,-1.7601,0;5.8828,.6707,0;5.3473,-.9796,0;6.8389,.3604,0;6.3034,-1.2899,0;;3.8842,1.2597,0;.3065,-.9519,0;5.1418,-.0009,0;7.0541,-.6214,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;8.0053,-.9301,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;8.3139,.0211,0;7.6966,-1.8812,0;8.9564,-1.2387,0;5.778,1.1596,0;4.9754,-1.3138,0;7.2094,.6962,0;6.4061,-1.7792,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL110043_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.sdf

Formula	C₁₄H₉F₃N₅
MW	304.26
InChIKey	JPMSQYYVZXEVOF-GMPWNRGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
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	3.61
logP	3.57148
PSA	84.05
MR	72.2851
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.68414
PM7_Total_Energy_ev	-4160.6668
PM7_Electronic_Energy_ev	-24166.06988
PM7_Dipole_Debye	6.04684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.462
PM7_LUMO_Energy_ev	-5.351
PM7_COSMO_Area_square_ang	309.26
PM7_COSMO_Volue_cubic_ang	326.06
PM7_Electron_Affinity_ev	5.351
PM7_Ionization_Energy_ev	13.462
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-9.4065
PM7_Electronigativity_ev	9.4065
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	10.908919029712736
OPENEYE_Name	2-[4-[4-(trifluoromethyl)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)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	N#Cc1c[nH]c(n1)c1[nH]cc([nH]1)c1ccc(cc1)C(F)(F)F
InChI	1/C14H8F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7H,(H,19,21)(H,20,22)/p+1/fC14H9F3N5/h19-20,22H/q+1
InChI_3D	1S/C14H9F3N5/c15-14(16,17)9-3-1-8(2-4-9)11-7-20-13(22-11)12-19-6-10(5-18)21-12/h1-4,6-7,20,22H,(H,19,21)
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,18,19,16,17/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNN+NNFFFHHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s8d12;s11d13;s6s12;s7s13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s18;s19;s17;/rC:-.2824,-1.7601,0;5.8828,.6707,0;5.3473,-.9796,0;6.8389,.3604,0;6.3034,-1.2899,0;;3.8842,1.2597,0;.3065,-.9519,0;5.1418,-.0009,0;7.0541,-.6214,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;8.0053,-.9301,0;-.8712,-2.5684,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;8.3139,.0211,0;7.6966,-1.8812,0;8.9564,-1.2387,0;5.778,1.1596,0;4.9754,-1.3138,0;7.2094,.6962,0;6.4061,-1.7792,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL110043_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p7_t0.sdf