CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195145_s0 (108342)

Formula C₈H₆F₃NO₂S

MW 237.2

InChIKey WJPBGIHUZWQXOV-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 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 1.559

PSA 70.06

MR 51.0788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.08745

PM7_Total_Energy_ev -3412.68609

PM7_Electronic_Energy_ev -16921.67039

PM7_Dipole_Debye 4.47481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 219.04

PM7_COSMO_Volue_cubic_ang 232.28

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.4875

PM7_Electronigativity_ev 5.4875

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.70891196575933

OPENEYE_Name (5~{S})-3-(2-thienyl)-5-(trifluoromethyl)-4~{H}-isoxazol-5-ol

SMILES c1cc(sc1)C2=NOC(C2)(C(F)(F)F)O

Canonical_SMILES O[C@@]1(ON=C(C1)c1cccs1)C(F)(F)F

InChI 1/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2

InChI_3D 1S/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2/t7-/m0/s1

AuxInfo 1/0/N:1,2,3,6,5,4,7,8,12,13,14,9,11,10,15/E:(9,10,11)/rA:21cCCCCCCCCNOOFFFSHHHHHH/rB:s1;d1;d2;s4;s5;s6;s7;d5;s7s9;s7;s8;s8;s8;s3s4;s1;s2;s3;s6;s6;s11;/rC:2.8995,-1.7644,0;2.5899,-.8119,0;2.0892,-2.3501,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-1.1837,2.4661,0;1.3133,.9518,0;.5008,1.5426,0;-1.9056,.241,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;1.2777,-1.7651,0;3.3749,-1.9194,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-1.9582,-.2563,0;

Duplicates ChEBI195145_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.sdf

Formula	C₈H₆F₃NO₂S
MW	237.2
InChIKey	WJPBGIHUZWQXOV-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	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	1.559
PSA	70.06
MR	51.0788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.08745
PM7_Total_Energy_ev	-3412.68609
PM7_Electronic_Energy_ev	-16921.67039
PM7_Dipole_Debye	4.47481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	219.04
PM7_COSMO_Volue_cubic_ang	232.28
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.4875
PM7_Electronigativity_ev	5.4875
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.70891196575933
OPENEYE_Name	(5~{S})-3-(2-thienyl)-5-(trifluoromethyl)-4~{H}-isoxazol-5-ol
SMILES	c1cc(sc1)C2=NOC(C2)(C(F)(F)F)O
Canonical_SMILES	O[C@@]1(ON=C(C1)c1cccs1)C(F)(F)F
InChI	1/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2
InChI_3D	1S/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2/t7-/m0/s1
AuxInfo	1/0/N:1,2,3,6,5,4,7,8,12,13,14,9,11,10,15/E:(9,10,11)/rA:21cCCCCCCCCNOOFFFSHHHHHH/rB:s1;d1;d2;s4;s5;s6;s7;d5;s7s9;s7;s8;s8;s8;s3s4;s1;s2;s3;s6;s6;s11;/rC:2.8995,-1.7644,0;2.5899,-.8119,0;2.0892,-2.3501,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-1.1837,2.4661,0;1.3133,.9518,0;.5008,1.5426,0;-1.9056,.241,0;-2.049,1.9649,0;-.3183,2.9673,0;-1.6849,3.3314,0;1.2777,-1.7651,0;3.3749,-1.9194,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-1.9582,-.2563,0;
Duplicates	ChEBI195145_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195145_s0.sdf