CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104385 (4559)

Formula C₁₃H₇F₃N₂OS

MW 296.27

InChIKey PTFNKXKCYUWGLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

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 3.81

logP 3.466

PSA 63.13

MR 70.219

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.73443

PM7_Total_Energy_ev -3932.60998

PM7_Electronic_Energy_ev -22002.26801

PM7_Dipole_Debye 5.28175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 274.85

PM7_COSMO_Volue_cubic_ang 299.09

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.6874250902527077

OPENEYE_Name 2-[4-(trifluoromethyl)phenyl]isothiazolo[5,4-b]pyridin-3-one

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3)C(F)(F)F

Canonical_SMILES O=c1c2cccnc2sn1c1ccc(cc1)C(F)(F)F

InChI 1/C13H7F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-12(19)10-2-1-7-17-11(10)20-18/h1-7H

InChI_3D 1S/C13H7F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-12(19)10-2-1-7-17-11(10)20-18/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,17,18,19,14,15,16,20/E:(3,4)(5,6)(14,15,16)/rA:27nCCCCCCCCCCCCCNNOFFFSHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;d7s11;s10s12;d12;s13;s13;s13;s11s15;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;7.2962,.5025,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;

Duplicates CHEMBL104385

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.sdf

Formula	C₁₃H₇F₃N₂OS
MW	296.27
InChIKey	PTFNKXKCYUWGLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
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	3.81
logP	3.466
PSA	63.13
MR	70.219
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.73443
PM7_Total_Energy_ev	-3932.60998
PM7_Electronic_Energy_ev	-22002.26801
PM7_Dipole_Debye	5.28175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	274.85
PM7_COSMO_Volue_cubic_ang	299.09
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.6874250902527077
OPENEYE_Name	2-[4-(trifluoromethyl)phenyl]isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=c1c2cccnc2sn1c1ccc(cc1)C(F)(F)F
InChI	1/C13H7F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-12(19)10-2-1-7-17-11(10)20-18/h1-7H
InChI_3D	1S/C13H7F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-12(19)10-2-1-7-17-11(10)20-18/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,12,13,17,18,19,14,15,16,20/E:(3,4)(5,6)(14,15,16)/rA:27nCCCCCCCCCCCCCNNOFFFSHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;s9;d7s11;s10s12;d12;s13;s13;s13;s11s15;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;1.736,-.0012,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;7.2962,.5025,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;
Duplicates	CHEMBL104385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104385.sdf