CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109905_p7_t0 (10682)

Formula C₇H₅ClF₃N₄

MW 237.6

InChIKey HWRFQRZAIYHRRB-VZYYVQTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 15

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 3.37

logP 2.6862

PSA 60.26

MR 47.1441

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.33258

PM7_Total_Energy_ev -3328.12475

PM7_Electronic_Energy_ev -15889.79254

PM7_Dipole_Debye 11.19457

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.994

PM7_LUMO_Energy_ev -5.553

PM7_COSMO_Area_square_ang 226.29

PM7_COSMO_Volue_cubic_ang 228.21

PM7_Electron_Affinity_ev 5.553

PM7_Ionization_Energy_ev 13.994

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -9.7735

PM7_Electronigativity_ev 9.7735

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 11.316349040398057

OPENEYE_Name 2-(4-chloro-1~{H}-imidazol-3-ium-2-yl)-4-(trifluoromethyl)-1~{H}-imidazole

SMILES c1c(nc([nH]1)c2[nH+]c(c[nH]2)Cl)C(F)(F)F

Canonical_SMILES Clc1c[nH]c([nH]1)c1[nH]cc(n1)C(F)(F)F

InChI 1/C7H4ClF3N4/c8-4-2-13-6(15-4)5-12-1-3(14-5)7(9,10)11/h1-2H,(H,12,14)(H,13,15)/p+1/fC7H5ClF3N4/h12-13,15H/q+1

InChI_3D 1S/C7H5ClF3N4/c8-4-2-13-6(15-4)5-12-1-3(14-5)7(9,10)11/h1-2,13,15H,(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,12,13,14,10,11,8,9/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNN+NNFFFClHHHHH/rB:;d1;d2;;s5;s3;s3d5;s4d6;s1s5;s2s6;s7;s7;s7;s4;s1;s2;s10;s11;s9;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;

Duplicates CHEMBL109905_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.sdf

Formula	C₇H₅ClF₃N₄
MW	237.6
InChIKey	HWRFQRZAIYHRRB-VZYYVQTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	15
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	3.37
logP	2.6862
PSA	60.26
MR	47.1441
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.33258
PM7_Total_Energy_ev	-3328.12475
PM7_Electronic_Energy_ev	-15889.79254
PM7_Dipole_Debye	11.19457
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.994
PM7_LUMO_Energy_ev	-5.553
PM7_COSMO_Area_square_ang	226.29
PM7_COSMO_Volue_cubic_ang	228.21
PM7_Electron_Affinity_ev	5.553
PM7_Ionization_Energy_ev	13.994
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-9.7735
PM7_Electronigativity_ev	9.7735
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	11.316349040398057
OPENEYE_Name	2-(4-chloro-1~{H}-imidazol-3-ium-2-yl)-4-(trifluoromethyl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2[nH+]c(c[nH]2)Cl)C(F)(F)F
Canonical_SMILES	Clc1c[nH]c([nH]1)c1[nH]cc(n1)C(F)(F)F
InChI	1/C7H4ClF3N4/c8-4-2-13-6(15-4)5-12-1-3(14-5)7(9,10)11/h1-2H,(H,12,14)(H,13,15)/p+1/fC7H5ClF3N4/h12-13,15H/q+1
InChI_3D	1S/C7H5ClF3N4/c8-4-2-13-6(15-4)5-12-1-3(14-5)7(9,10)11/h1-2,13,15H,(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,12,13,14,10,11,8,9/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNN+NNFFFClHHHHH/rB:;d1;d2;;s5;s3;s3d5;s4d6;s1s5;s2s6;s7;s7;s7;s4;s1;s2;s10;s11;s9;/rC:;3.8842,1.2597,0;.3065,-.9519,0;4.1907,.3078,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;1.3079,-.9519,0;3.3835,-.2829,0;.8072,.5907,0;2.8828,1.2597,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;5.1418,-.0009,0;-.4756,.1543,0;4.1786,1.6638,0;.8064,1.0907,0;2.5893,1.6645,0;3.3842,-.7829,0;
Duplicates	CHEMBL109905_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p7_t0.sdf