CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195148 (108345)

Formula C₇H₄F₃N₃

MW 187.13

InChIKey GLSKMRNRRMNAQS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.9767

PSA 41.57

MR 38.8907

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.25763

PM7_Total_Energy_ev -2867.9003

PM7_Electronic_Energy_ev -12688.6995

PM7_Dipole_Debye 3.01649

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 183.42

PM7_COSMO_Volue_cubic_ang 184.03

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -5.763

PM7_Electronigativity_ev 5.763

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 4.074112978410206

OPENEYE_Name 5-(trifluoromethyl)-2~{H}-benzotriazole

SMILES c1cc2c(cc1C(F)(F)F)n[nH]n2

Canonical_SMILES FC(c1ccc2c(c1)n[nH]n2)(F)F

InChI 1/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)/f/h13H

InChI_3D 1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10/E:(8,9,10)/F:m/E:m/rA:17nCCCCCCCNNNFFFHHHH/rB:d1;;s1d3;s2;s3s5;s4;d5;d6;s8s9;s7;s7;s7;s1;s2;s3;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;

Duplicates ChEBI195148

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.sdf

Formula	C₇H₄F₃N₃
MW	187.13
InChIKey	GLSKMRNRRMNAQS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.9767
PSA	41.57
MR	38.8907
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.25763
PM7_Total_Energy_ev	-2867.9003
PM7_Electronic_Energy_ev	-12688.6995
PM7_Dipole_Debye	3.01649
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	183.42
PM7_COSMO_Volue_cubic_ang	184.03
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-5.763
PM7_Electronigativity_ev	5.763
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	4.074112978410206
OPENEYE_Name	5-(trifluoromethyl)-2~{H}-benzotriazole
SMILES	c1cc2c(cc1C(F)(F)F)n[nH]n2
Canonical_SMILES	FC(c1ccc2c(c1)n[nH]n2)(F)F
InChI	1/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)/f/h13H
InChI_3D	1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,12,13,8,9,10/E:(8,9,10)/F:m/E:m/rA:17nCCCCCCCNNNFFFHHHH/rB:d1;;s1d3;s2;s3s5;s4;d5;d6;s8s9;s7;s7;s7;s1;s2;s3;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;
Duplicates	ChEBI195148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195148.sdf