CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195113 (108306)

Formula C₈H₅F₃N₂O

MW 202.14

InChIKey LSKOZQNIAMSAIB-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.01

PSA 52.05

MR 43.4154

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.41164

PM7_Total_Energy_ev -3113.37439

PM7_Electronic_Energy_ev -14423.75547

PM7_Dipole_Debye 1.86518

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 197.44

PM7_COSMO_Volue_cubic_ang 200.01

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.3823109140182313

OPENEYE_Name 5-(trifluoromethyl)-1,2-benzoxazol-3-amine

SMILES c1cc2c(cc1C(F)(F)F)c(no2)N

Canonical_SMILES FC(c1ccc2c(c1)c(N)no2)(F)F

InChI 1/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)/f/h12H2

InChI_3D 1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,12,13,14,10,9,11/E:(9,10,11)/F:m/E:m/rA:19nCCCCCCCCNNOFFFHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;d7;s7;s6s9;s8;s8;s8;s1;s2;s3;s10;s10;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5012,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7306,-1.0024,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;3.4918,-1.3677,0;2.6682,-1.6352,0;

Duplicates ChEBI195113

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.sdf

Formula	C₈H₅F₃N₂O
MW	202.14
InChIKey	LSKOZQNIAMSAIB-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.01
PSA	52.05
MR	43.4154
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.41164
PM7_Total_Energy_ev	-3113.37439
PM7_Electronic_Energy_ev	-14423.75547
PM7_Dipole_Debye	1.86518
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	197.44
PM7_COSMO_Volue_cubic_ang	200.01
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.3823109140182313
OPENEYE_Name	5-(trifluoromethyl)-1,2-benzoxazol-3-amine
SMILES	c1cc2c(cc1C(F)(F)F)c(no2)N
Canonical_SMILES	FC(c1ccc2c(c1)c(N)no2)(F)F
InChI	1/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)/f/h12H2
InChI_3D	1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,12,13,14,10,9,11/E:(9,10,11)/F:m/E:m/rA:19nCCCCCCCCNNOFFFHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;d7;s7;s6s9;s8;s8;s8;s1;s2;s3;s10;s10;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;1.736,-.0013,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8653,-.5012,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7306,-1.0024,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;3.4918,-1.3677,0;2.6682,-1.6352,0;
Duplicates	ChEBI195113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195113.sdf