CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109905_p0_t1 (10681)

Formula C₇H₅ClF₃N₄

MW 237.6

InChIKey HWRFQRZAIYHRRB-LWAJWRKLNA-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 3.03

logP 2.6862

PSA 60.26

MR 47.1441

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.79193

PM7_Total_Energy_ev -3328.06205

PM7_Electronic_Energy_ev -15947.0616

PM7_Dipole_Debye 9.23304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.028

PM7_LUMO_Energy_ev -5.621

PM7_COSMO_Area_square_ang 225.52

PM7_COSMO_Volue_cubic_ang 227.79

PM7_Electron_Affinity_ev 5.621

PM7_Ionization_Energy_ev 14.028

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -9.8245

PM7_Electronigativity_ev 9.8245

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 11.481003955037469

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

SMILES c1c([nH]c(n1)c2[nH]c(c[nH+]2)Cl)C(F)(F)F

Canonical_SMILES Clc1c[nH]c([nH]1)c1ncc([nH]1)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/h13-15H/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:1,2,3,4,5,6,7,15,12,13,14,8,11,9,10/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNNNN+FFFClHHHHH/rB:;d1;d2;;s5;s3;s1d5;s3s5;s4s6;s2d6;s7;s7;s7;s4;s1;s2;s9;s10;s11;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.5663,.3094,0;-.949,2.2117,0;-2.2089,1.5692,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;

Duplicates CHEMBL109905_p0_t1;CHEMBL109905_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.sdf

Formula	C₇H₅ClF₃N₄
MW	237.6
InChIKey	HWRFQRZAIYHRRB-LWAJWRKLNA-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	3.03
logP	2.6862
PSA	60.26
MR	47.1441
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.79193
PM7_Total_Energy_ev	-3328.06205
PM7_Electronic_Energy_ev	-15947.0616
PM7_Dipole_Debye	9.23304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.028
PM7_LUMO_Energy_ev	-5.621
PM7_COSMO_Area_square_ang	225.52
PM7_COSMO_Volue_cubic_ang	227.79
PM7_Electron_Affinity_ev	5.621
PM7_Ionization_Energy_ev	14.028
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-9.8245
PM7_Electronigativity_ev	9.8245
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	11.481003955037469
OPENEYE_Name	2-(5-chloro-1~{H}-imidazol-3-ium-2-yl)-5-(trifluoromethyl)-1~{H}-imidazole
SMILES	c1c([nH]c(n1)c2[nH]c(c[nH+]2)Cl)C(F)(F)F
Canonical_SMILES	Clc1c[nH]c([nH]1)c1ncc([nH]1)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/h13-15H/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:1,2,3,4,5,6,7,15,12,13,14,8,11,9,10/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNNNN+FFFClHHHHH/rB:;d1;d2;;s5;s3;s1d5;s3s5;s4s6;s2d6;s7;s7;s7;s4;s1;s2;s9;s10;s11;/rC:;3.5777,2.2116,0;-.3065,.9519,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;3.077,.669,0;2.5763,2.2116,0;-1.5663,.3094,0;-.949,2.2117,0;-2.2089,1.5692,0;4.8353,.951,0;-.2944,-.4041,0;3.8721,2.6157,0;.4999,2.0426,0;3.0777,.169,0;2.2828,2.6164,0;
Duplicates	CHEMBL109905_p0_t1;CHEMBL109905_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t1.sdf