CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111849_p0_t0 (12938)

Formula C₇H₅F₃N₄

MW 202.14

InChIKey FEJDFWPDLBQZEF-WYCIUFAENA-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 1.67

logP 1.8186

PSA 57.36

MR 41.1714

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.32484

PM7_Total_Energy_ev -3068.66403

PM7_Electronic_Energy_ev -14113.97463

PM7_Dipole_Debye 6.75846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 202.53

PM7_COSMO_Volue_cubic_ang 201.67

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.544270553104487

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

SMILES c1c(nc[nH]1)c2nc(c[nH]2)C(F)(F)F

Canonical_SMILES FC(c1c[nH]c(n1)c1c[nH]cn1)(F)F

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,14,10,11,8,9/E:(8,9,10)/F:m/E:m/rA:19nCCCCCCCNNNNFFFHHHHH/rB:;;d1;d2;s4;s5;d3s4;s5d6;s1s3;s2s6;s7;s7;s7;s1;s2;s3;s10;s11;/rC:;-1.5926,-2.7121,0;1.6196,0,0;.3065,-.9519,0;-.7852,-3.3021,0;-.2824,-1.7601,0;-.7865,-4.3021,0;1.3079,-.9519,0;.025,-2.7135,0;.8072,.5907,0;-1.2868,-1.7598,0;.2135,-4.3034,0;-1.7865,-4.3007,0;-.7878,-5.3021,0;-.4756,.1543,0;-2.0681,-2.8668,0;2.0953,.1539,0;.8064,1.0907,0;-1.5813,-1.3557,0;

Duplicates CHEMBL111849_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.sdf

Formula	C₇H₅F₃N₄
MW	202.14
InChIKey	FEJDFWPDLBQZEF-WYCIUFAENA-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	1.67
logP	1.8186
PSA	57.36
MR	41.1714
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.32484
PM7_Total_Energy_ev	-3068.66403
PM7_Electronic_Energy_ev	-14113.97463
PM7_Dipole_Debye	6.75846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	202.53
PM7_COSMO_Volue_cubic_ang	201.67
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.544270553104487
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)-4-(trifluoromethyl)-1~{H}-imidazole
SMILES	c1c(nc[nH]1)c2nc(c[nH]2)C(F)(F)F
Canonical_SMILES	FC(c1c[nH]c(n1)c1c[nH]cn1)(F)F
InChI	1/C7H5F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3H,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C7H5F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3H,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,14,10,11,8,9/E:(8,9,10)/F:m/E:m/rA:19nCCCCCCCNNNNFFFHHHHH/rB:;;d1;d2;s4;s5;d3s4;s5d6;s1s3;s2s6;s7;s7;s7;s1;s2;s3;s10;s11;/rC:;-1.5926,-2.7121,0;1.6196,0,0;.3065,-.9519,0;-.7852,-3.3021,0;-.2824,-1.7601,0;-.7865,-4.3021,0;1.3079,-.9519,0;.025,-2.7135,0;.8072,.5907,0;-1.2868,-1.7598,0;.2135,-4.3034,0;-1.7865,-4.3007,0;-.7878,-5.3021,0;-.4756,.1543,0;-2.0681,-2.8668,0;2.0953,.1539,0;.8064,1.0907,0;-1.5813,-1.3557,0;
Duplicates	CHEMBL111849_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t0.sdf