CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111849_p0_t1 (12939)

Formula C₇H₆F₃N₄

MW 203.15

InChIKey FEJDFWPDLBQZEF-IVWBRUGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0328

PSA 60.26

MR 42.1341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.85645

PM7_Total_Energy_ev -3074.82098

PM7_Electronic_Energy_ev -14457.50039

PM7_Dipole_Debye 8.15258

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.043

PM7_LUMO_Energy_ev -5.578

PM7_COSMO_Area_square_ang 204.41

PM7_COSMO_Volue_cubic_ang 205.15

PM7_Electron_Affinity_ev 5.578

PM7_Ionization_Energy_ev 14.043

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -9.8105

PM7_Electronigativity_ev 9.8105

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 11.36986535735381

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)-5-(trifluoromethyl)-1~{H}-imidazol-3-ium

SMILES c1c([nH]cn1)c2[nH]c(c[nH+]2)C(F)(F)F

Canonical_SMILES FC(c1c[nH]c([nH]1)c1cnc[nH]1)(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)/p+1/fC7H6F3N4/h12-14H/q+1

InChI_3D 1S/C7H6F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3,12,14H,(H,11,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,14,8,11,9,10/E:(8,9,10)/F:m/E:m/rA:20nCCCCCCCNNNN+FFFHHHHHH/rB:;;d1;d2;s4;s5;s1d3;s3s4;s5s6;s2d6;s7;s7;s7;s1;s2;s3;s9;s10;s11;/rC:;-2.8795,1.2595,0;1.3131,.9519,0;-.3065,.9519,0;-2.5696,2.2103,0;-1.2577,1.2606,0;-3.1591,3.0181,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2154,0;-2.0684,.6723,0;-3.9669,2.4286,0;-2.3513,3.6075,0;-3.7486,3.8258,0;-.2944,-.4041,0;-3.355,1.1048,0;1.7888,1.1058,0;.4999,2.0426,0;-1.2768,2.6209,0;-2.0681,.1723,0;

Duplicates CHEMBL111849_p0_t1;CHEMBL111849_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.sdf

Formula	C₇H₆F₃N₄
MW	203.15
InChIKey	FEJDFWPDLBQZEF-IVWBRUGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0328
PSA	60.26
MR	42.1341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.85645
PM7_Total_Energy_ev	-3074.82098
PM7_Electronic_Energy_ev	-14457.50039
PM7_Dipole_Debye	8.15258
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.043
PM7_LUMO_Energy_ev	-5.578
PM7_COSMO_Area_square_ang	204.41
PM7_COSMO_Volue_cubic_ang	205.15
PM7_Electron_Affinity_ev	5.578
PM7_Ionization_Energy_ev	14.043
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-9.8105
PM7_Electronigativity_ev	9.8105
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	11.36986535735381
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)-5-(trifluoromethyl)-1~{H}-imidazol-3-ium
SMILES	c1c([nH]cn1)c2[nH]c(c[nH+]2)C(F)(F)F
Canonical_SMILES	FC(c1c[nH]c([nH]1)c1cnc[nH]1)(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)/p+1/fC7H6F3N4/h12-14H/q+1
InChI_3D	1S/C7H6F3N4/c8-7(9,10)5-2-12-6(14-5)4-1-11-3-13-4/h1-3,12,14H,(H,11,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,14,8,11,9,10/E:(8,9,10)/F:m/E:m/rA:20nCCCCCCCNNNN+FFFHHHHHH/rB:;;d1;d2;s4;s5;s1d3;s3s4;s5s6;s2d6;s7;s7;s7;s1;s2;s3;s9;s10;s11;/rC:;-2.8795,1.2595,0;1.3131,.9519,0;-.3065,.9519,0;-2.5696,2.2103,0;-1.2577,1.2606,0;-3.1591,3.0181,0;1.0014,0,0;.5007,1.5426,0;-1.5694,2.2154,0;-2.0684,.6723,0;-3.9669,2.4286,0;-2.3513,3.6075,0;-3.7486,3.8258,0;-.2944,-.4041,0;-3.355,1.1048,0;1.7888,1.1058,0;.4999,2.0426,0;-1.2768,2.6209,0;-2.0681,.1723,0;
Duplicates	CHEMBL111849_p0_t1;CHEMBL111849_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111849_p0_t1.sdf