CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112153 (13299)

Formula C₁₂H₆F₃NOS

MW 269.25

InChIKey FDHAXQOUQAGVNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.3573

PSA 47.42

MR 59.878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.34109

PM7_Total_Energy_ev -3610.04866

PM7_Electronic_Energy_ev -19248.56436

PM7_Dipole_Debye 2.52655

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 249.66

PM7_COSMO_Volue_cubic_ang 266.31

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.308793179654563

OPENEYE_Name 7-(trifluoromethyl)-[1,4]benzoxathiino[3,2-b]pyridine

SMILES c1cc2c(nc1)Sc3ccc(cc3O2)C(F)(F)F

Canonical_SMILES FC(c1ccc2c(c1)Oc1c(S2)nccc1)(F)F

InChI 1/C12H6F3NOS/c13-12(14,15)7-3-4-10-9(6-7)17-8-2-1-5-16-11(8)18-10/h1-6H

InChI_3D 1S/C12H6F3NOS/c13-12(14,15)7-3-4-10-9(6-7)17-8-2-1-5-16-11(8)18-10/h1-6H

AuxInfo 1/0/N:1,3,2,4,6,5,7,8,9,10,11,12,15,16,17,13,14,18/E:(13,14,15)/rA:24nCCCCCCCCCCCCNOFFFSHHHHHH/rB:;d1;d2;;s1;s2d5;s3;s5;s4d9;d8;s7;d6s11;s8s9;s12;s12;s12;s10s11;s1;s2;s3;s4;s5;s6;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7371,0,0;6.0817,1.5078,0;.8679,-.4978,0;2.6012,1.5123,0;5.5823,2.3742,0;6.5812,.6415,0;6.9481,2.0073,0;2.6038,-.4989,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-.4327,-.2506,0;

Duplicates CHEMBL112153

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.sdf

Formula	C₁₂H₆F₃NOS
MW	269.25
InChIKey	FDHAXQOUQAGVNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.3573
PSA	47.42
MR	59.878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.34109
PM7_Total_Energy_ev	-3610.04866
PM7_Electronic_Energy_ev	-19248.56436
PM7_Dipole_Debye	2.52655
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	249.66
PM7_COSMO_Volue_cubic_ang	266.31
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.308793179654563
OPENEYE_Name	7-(trifluoromethyl)-[1,4]benzoxathiino[3,2-b]pyridine
SMILES	c1cc2c(nc1)Sc3ccc(cc3O2)C(F)(F)F
Canonical_SMILES	FC(c1ccc2c(c1)Oc1c(S2)nccc1)(F)F
InChI	1/C12H6F3NOS/c13-12(14,15)7-3-4-10-9(6-7)17-8-2-1-5-16-11(8)18-10/h1-6H
InChI_3D	1S/C12H6F3NOS/c13-12(14,15)7-3-4-10-9(6-7)17-8-2-1-5-16-11(8)18-10/h1-6H
AuxInfo	1/0/N:1,3,2,4,6,5,7,8,9,10,11,12,15,16,17,13,14,18/E:(13,14,15)/rA:24nCCCCCCCCCCCCNOFFFSHHHHHH/rB:;d1;d2;;s1;s2d5;s3;s5;s4d9;d8;s7;d6s11;s8s9;s12;s12;s12;s10s11;s1;s2;s3;s4;s5;s6;/rC:0,1.0056,0;5.2158,.0003,0;.8679,1.5134,0;4.3422,-.5013,0;4.3415,1.5149,0;;5.2154,1.0084,0;1.7358,1.0056,0;3.4735,1.0078,0;3.4738,-.0003,0;1.7371,0,0;6.0817,1.5078,0;.8679,-.4978,0;2.6012,1.5123,0;5.5823,2.3742,0;6.5812,.6415,0;6.9481,2.0073,0;2.6038,-.4989,0;-.4337,1.2543,0;5.6486,-.2501,0;.8679,2.0134,0;4.3417,-1.0013,0;4.3406,2.0149,0;-.4327,-.2506,0;
Duplicates	CHEMBL112153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112153.sdf