CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111183_p7 (12153)

Formula C₇H₆F₃N₄

MW 203.15

InChIKey HVGLKTZWFPHXEL-BUTVRUHGNA-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 2.38

logP 2.0328

PSA 60.26

MR 42.1341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.24907

PM7_Total_Energy_ev -3074.89042

PM7_Electronic_Energy_ev -14456.13702

PM7_Dipole_Debye 4.95434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.808

PM7_LUMO_Energy_ev -5.584

PM7_COSMO_Area_square_ang 205.21

PM7_COSMO_Volue_cubic_ang 204.36

PM7_Electron_Affinity_ev 5.584

PM7_Ionization_Energy_ev 13.808

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -9.696

PM7_Electronigativity_ev 9.696

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 11.431470817120623

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

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

Canonical_SMILES FC(c1c[nH]c([nH]1)c1ncc[nH]1)(F)F

InChI 1/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)/p+1/fC7H6F3N4/h11,13-14H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,13,14,8,10,11,9/E:(1,2)(8,9,10)(11,12)/F:2,1,3,4,5,6,7,12,13,14,10,8,11,9/E:(8,9,10)/rA:20nCCCCCCCNN+NNFFFHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s7;s7;s7;s1;s2;s3;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;5.144,1.9022,0;4.5267,-.0002,0;5.7865,.6424,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;

Duplicates CHEMBL111183_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.sdf

Formula	C₇H₆F₃N₄
MW	203.15
InChIKey	HVGLKTZWFPHXEL-BUTVRUHGNA-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	2.38
logP	2.0328
PSA	60.26
MR	42.1341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.24907
PM7_Total_Energy_ev	-3074.89042
PM7_Electronic_Energy_ev	-14456.13702
PM7_Dipole_Debye	4.95434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.808
PM7_LUMO_Energy_ev	-5.584
PM7_COSMO_Area_square_ang	205.21
PM7_COSMO_Volue_cubic_ang	204.36
PM7_Electron_Affinity_ev	5.584
PM7_Ionization_Energy_ev	13.808
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-9.696
PM7_Electronigativity_ev	9.696
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	11.431470817120623
OPENEYE_Name	2-(1~{H}-imidazol-2-yl)-4-(trifluoromethyl)-1~{H}-imidazol-3-ium
SMILES	c1c[nH]c(n1)c2[nH+]c(c[nH]2)C(F)(F)F
Canonical_SMILES	FC(c1c[nH]c([nH]1)c1ncc[nH]1)(F)F
InChI	1/C7H5F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3H,(H,11,12)(H,13,14)/p+1/fC7H6F3N4/h11,13-14H/q+1
InChI_3D	1S/C7H6F3N4/c8-7(9,10)4-3-13-6(14-4)5-11-1-2-12-5/h1-3,13-14H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,13,14,8,10,11,9/E:(1,2)(8,9,10)(11,12)/F:2,1,3,4,5,6,7,12,13,14,10,8,11,9/E:(8,9,10)/rA:20nCCCCCCCNN+NNFFFHHHHHH/rB:d1;;d3;;s5;s4;s1d5;s4d6;s2s5;s3s6;s7;s7;s7;s1;s2;s3;s10;s11;s9;/rC:;-.3065,.9519,0;3.5777,2.2116,0;3.8842,1.2597,0;1.3131,.9519,0;2.2646,1.2597,0;4.8353,.951,0;1.0014,0,0;3.077,.669,0;.5007,1.5426,0;2.5763,2.2116,0;5.144,1.9022,0;4.5267,-.0002,0;5.7865,.6424,0;-.2944,-.4041,0;-.7821,1.1062,0;3.8721,2.6157,0;.4999,2.0426,0;2.2828,2.6164,0;3.0777,.169,0;
Duplicates	CHEMBL111183_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111183_p7.sdf