CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109905_p0_t0 (10680)

Formula C₇H₄ClF₃N₄

MW 236.59

InChIKey HWRFQRZAIYHRRB-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

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 3.05

logP 2.472

PSA 57.36

MR 46.1814

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.0991

PM7_Total_Energy_ev -3321.93172

PM7_Electronic_Energy_ev -15662.19555

PM7_Dipole_Debye 1.52101

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 222.57

PM7_COSMO_Volue_cubic_ang 223.38

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 8.865

PM7_Global_Hardness_ev 4.4325

PM7_Global_Softness_ev 0.22560631697687536

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -1.108125

PM7_Electrophilicity_ev 3.1275228708403837

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

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

Canonical_SMILES FC(c1nc([nH]c1)c1[nH]cc(n1)Cl)(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)/f/h12-13H

InChI_3D 1S/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)

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:19nCCCCCCCNNNNFFFClHHHH/rB:;d1;d2;;s5;s3;s3d5;s4d6;s1s5;s2s6;s7;s7;s7;s4;s1;s2;s10;s11;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;4.473,2.0679,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;

Duplicates CHEMBL109905_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.sdf

Formula	C₇H₄ClF₃N₄
MW	236.59
InChIKey	HWRFQRZAIYHRRB-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
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	3.05
logP	2.472
PSA	57.36
MR	46.1814
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.0991
PM7_Total_Energy_ev	-3321.93172
PM7_Electronic_Energy_ev	-15662.19555
PM7_Dipole_Debye	1.52101
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	222.57
PM7_COSMO_Volue_cubic_ang	223.38
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	8.865
PM7_Global_Hardness_ev	4.4325
PM7_Global_Softness_ev	0.22560631697687536
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-1.108125
PM7_Electrophilicity_ev	3.1275228708403837
OPENEYE_Name	2-(4-chloro-1~{H}-imidazol-2-yl)-4-(trifluoromethyl)-1~{H}-imidazole
SMILES	c1c(nc([nH]1)c2nc(c[nH]2)Cl)C(F)(F)F
Canonical_SMILES	FC(c1nc([nH]c1)c1[nH]cc(n1)Cl)(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)/f/h12-13H
InChI_3D	1S/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)
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:19nCCCCCCCNNNNFFFClHHHH/rB:;d1;d2;;s5;s3;s3d5;s4d6;s1s5;s2s6;s7;s7;s7;s4;s1;s2;s10;s11;/rC:;4.1907,.3078,0;.3065,-.9519,0;3.8842,1.2597,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;1.3079,-.9519,0;2.8828,1.2597,0;.8072,.5907,0;3.3835,-.2829,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.8712,-2.5684,0;4.473,2.0679,0;-.4756,.1543,0;4.6663,.1534,0;.8064,1.0907,0;3.3842,-.7829,0;
Duplicates	CHEMBL109905_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109905_p0_t0.sdf