CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110043_p0_t1 (10828)

Formula C₁₄H₉F₃N₅

MW 304.26

InChIKey JPMSQYYVZXEVOF-UFYYJUAONA-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 137.86081

PM7_Total_Energy_ev -4160.57301

PM7_Electronic_Energy_ev -24192.5662

PM7_Dipole_Debye 8.46627

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.414

PM7_LUMO_Energy_ev -5.411

PM7_COSMO_Area_square_ang 308.58

PM7_COSMO_Volue_cubic_ang 325.62

PM7_Electron_Affinity_ev 5.411

PM7_Ionization_Energy_ev 13.414

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -9.4125

PM7_Electronigativity_ev 9.4125

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 11.07024319005373

OPENEYE_Name 2-[5-[4-(trifluoromethyl)phenyl]-1~{H}-imidazol-3-ium-2-yl]-1~{H}-imidazole-5-carbonitrile

SMILES C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)c3ccc(cc3)C(F)(F)F

Canonical_SMILES N#Cc1cnc([nH]1)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/h20-22H/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:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,16,19,17,18/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s6d12;s8s12;s11s13;s7d13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s17;s18;s19;/rC:-1.2577,1.2606,0;5.5763,1.6226,0;5.0408,-.0277,0;6.5324,1.3123,0;5.9969,-.3379,0;;3.5777,2.2116,0;-.3065,.9519,0;4.8353,.951,0;6.7476,.3305,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;7.6988,.0218,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;8.0074,.973,0;7.3901,-.9293,0;8.6499,-.2868,0;5.4715,2.1115,0;4.6689,-.3619,0;6.9029,1.6481,0;6.0996,-.8273,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL110043_p0_t1;CHEMBL110043_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.sdf

Formula	C₁₄H₉F₃N₅
MW	304.26
InChIKey	JPMSQYYVZXEVOF-UFYYJUAONA-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	137.86081
PM7_Total_Energy_ev	-4160.57301
PM7_Electronic_Energy_ev	-24192.5662
PM7_Dipole_Debye	8.46627
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.414
PM7_LUMO_Energy_ev	-5.411
PM7_COSMO_Area_square_ang	308.58
PM7_COSMO_Volue_cubic_ang	325.62
PM7_Electron_Affinity_ev	5.411
PM7_Ionization_Energy_ev	13.414
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-9.4125
PM7_Electronigativity_ev	9.4125
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	11.07024319005373
OPENEYE_Name	2-[5-[4-(trifluoromethyl)phenyl]-1~{H}-imidazol-3-ium-2-yl]-1~{H}-imidazole-5-carbonitrile
SMILES	C(#N)c1cnc([nH]1)c2[nH]c(c[nH+]2)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	N#Cc1cnc([nH]1)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/h20-22H/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:2,3,4,5,1,6,7,9,10,8,11,12,13,14,20,21,22,15,16,19,17,18/E:(1,2)(3,4)(15,16,17)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHH/rB:;;d2;s3;;;s1d6;s2d3;s4d5;d7s9;;s12;s10;t1;s6d12;s8s12;s11s13;s7d13;s14;s14;s14;s2;s3;s4;s5;s6;s7;s17;s18;s19;/rC:-1.2577,1.2606,0;5.5763,1.6226,0;5.0408,-.0277,0;6.5324,1.3123,0;5.9969,-.3379,0;;3.5777,2.2116,0;-.3065,.9519,0;4.8353,.951,0;6.7476,.3305,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;7.6988,.0218,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;8.0074,.973,0;7.3901,-.9293,0;8.6499,-.2868,0;5.4715,2.1115,0;4.6689,-.3619,0;6.9029,1.6481,0;6.0996,-.8273,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL110043_p0_t1;CHEMBL110043_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110043_p0_t1.sdf