CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111183_p0 (12152)

Formula C₇H₅F₃N₄

MW 202.14

InChIKey HVGLKTZWFPHXEL-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.8186

PSA 57.36

MR 41.1714

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.4532

PM7_Total_Energy_ev -3068.6233

PM7_Electronic_Energy_ev -14203.58476

PM7_Dipole_Debye 3.21035

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 202.19

PM7_COSMO_Volue_cubic_ang 200.51

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.8895910702415244

OPENEYE_Name 2-(1~{H}-imidazol-2-yl)-4-(trifluoromethyl)-1~{H}-imidazole

SMILES c1c[nH]c(n1)c2nc(c[nH]2)C(F)(F)F

Canonical_SMILES FC(c1c[nH]c(n1)c1ncc[nH]1)(F)F

InChI 1/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,14,8,10,11,9/E:(1,2)(8,9,10)(11,12)/F:2,1,3,4,5,6,7,12,13,14,10,8,11,9/E:(8,9,10)/rA:19nCCCCCCCNNNNFFFHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s7;s7;s7;s1;s2;s3;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;3.3583,3.6086,0;4.9748,2.4309,0;4.7554,3.828,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;

Duplicates CHEMBL111183_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.sdf

Formula	C₇H₅F₃N₄
MW	202.14
InChIKey	HVGLKTZWFPHXEL-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.8186
PSA	57.36
MR	41.1714
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.4532
PM7_Total_Energy_ev	-3068.6233
PM7_Electronic_Energy_ev	-14203.58476
PM7_Dipole_Debye	3.21035
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	202.19
PM7_COSMO_Volue_cubic_ang	200.51
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.8895910702415244
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-(trifluoromethyl)-1~{H}-imidazole
SMILES	c1c[nH]c(n1)c2nc(c[nH]2)C(F)(F)F
Canonical_SMILES	FC(c1c[nH]c(n1)c1ncc[nH]1)(F)F
InChI	1/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,14,8,10,11,9/E:(1,2)(8,9,10)(11,12)/F:2,1,3,4,5,6,7,12,13,14,10,8,11,9/E:(8,9,10)/rA:19nCCCCCCCNNNNFFFHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s7;s7;s7;s1;s2;s3;s10;s11;/rC:;-.3065,.9519,0;3.8842,1.2597,0;3.5777,2.2116,0;1.3131,.9519,0;2.2646,1.2597,0;4.1665,3.0198,0;1.0014,0,0;2.5763,2.2116,0;.5007,1.5426,0;3.077,.669,0;3.3583,3.6086,0;4.9748,2.4309,0;4.7554,3.828,0;-.2944,-.4041,0;-.7821,1.1062,0;4.3598,1.1053,0;.4999,2.0426,0;3.0777,.169,0;
Duplicates	CHEMBL111183_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p0.sdf