CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194837 (108023)

Formula C₉H₆F₃N₃

MW 213.17

InChIKey BEHWGLUHEGUQRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.2861

PSA 30.71

MR 46.361

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.99683

PM7_Total_Energy_ev -3141.44667

PM7_Electronic_Energy_ev -15143.88504

PM7_Dipole_Debye 3.6998

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev -1.715

PM7_COSMO_Area_square_ang 215.18

PM7_COSMO_Volue_cubic_ang 220.22

PM7_Electron_Affinity_ev 1.715

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.83

PM7_Electronigativity_ev 5.83

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 4.129878493317133

OPENEYE_Name 2-imidazol-1-yl-5-(trifluoromethyl)pyridine

SMILES c1cc(ncc1C(F)(F)F)n2ccnc2

Canonical_SMILES FC(c1ccc(nc1)n1cncc1)(F)F

InChI 1/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H

InChI_3D 1S/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,13,14,15,10,11,12/E:(10,11,12)/rA:21nCCCCCCCCCNNNFFFHHHHHH/rB:d1;;;d3;;s1d4;s2;s7;s3d6;s4d8;s5s6s8;s9;s9;s9;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;-2.8223,3.2035,0;.8675,1.5027,0;-1.8444,2.9944,0;-2.6522,1.5906,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-3.3218,2.3356,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-3.0257,3.6603,0;1.3012,1.7514,0;-1.4734,3.3296,0;-2.7561,1.1015,0;

Duplicates ChEBI194837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.sdf

Formula	C₉H₆F₃N₃
MW	213.17
InChIKey	BEHWGLUHEGUQRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.2861
PSA	30.71
MR	46.361
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.99683
PM7_Total_Energy_ev	-3141.44667
PM7_Electronic_Energy_ev	-15143.88504
PM7_Dipole_Debye	3.6998
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	-1.715
PM7_COSMO_Area_square_ang	215.18
PM7_COSMO_Volue_cubic_ang	220.22
PM7_Electron_Affinity_ev	1.715
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.83
PM7_Electronigativity_ev	5.83
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	4.129878493317133
OPENEYE_Name	2-imidazol-1-yl-5-(trifluoromethyl)pyridine
SMILES	c1cc(ncc1C(F)(F)F)n2ccnc2
Canonical_SMILES	FC(c1ccc(nc1)n1cncc1)(F)F
InChI	1/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H
InChI_3D	1S/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,13,14,15,10,11,12/E:(10,11,12)/rA:21nCCCCCCCCCNNNFFFHHHHHH/rB:d1;;;d3;;s1d4;s2;s7;s3d6;s4d8;s5s6s8;s9;s9;s9;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;-2.8223,3.2035,0;.8675,1.5027,0;-1.8444,2.9944,0;-2.6522,1.5906,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;-3.3218,2.3356,0;0,2.0104,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,-.5,0;-1.3001,.2469,0;-3.0257,3.6603,0;1.3012,1.7514,0;-1.4734,3.3296,0;-2.7561,1.1015,0;
Duplicates	ChEBI194837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194837.sdf