CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194820 (108005)

Formula C₁₁H₅F₃N₂OS

MW 270.23

InChIKey UBBGOCKMIMCHLZ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

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 2.39

logP 2.99388

PSA 84.89

MR 60.0927

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.61018

PM7_Total_Energy_ev -3659.29911

PM7_Electronic_Energy_ev -19518.78483

PM7_Dipole_Debye 9.65505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev -2.153

PM7_COSMO_Area_square_ang 252.02

PM7_COSMO_Volue_cubic_ang 270.43

PM7_Electron_Affinity_ev 2.153

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.976

PM7_Electronigativity_ev 5.976

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 4.670752811927805

OPENEYE_Name 2-oxo-6-(2-thienyl)-4-(trifluoromethyl)-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1c(cc([nH]c1=O)c2cccs2)C(F)(F)F

Canonical_SMILES N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1cccs1

InChI 1/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)/f/h16H

InChI_3D 1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)

AuxInfo 1/1/N:2,3,4,6,1,7,9,8,5,10,11,15,16,17,12,13,14,18/E:(12,13,14)/F:m/E:m/rA:23nCCCCCCCCCCCNNOFFFSHHHHH/rB:;s2;d2;d3;;s1;s5d6;s6d7;s7;s9;t1;s8s10;d10;s11;s11;s11;s4s5;s2;s3;s4;s6;s13;/rC:1.7328,-.0038,0;-3.3226,2.3323,0;-2.6492,1.591,0;-2.8241,3.1992,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.844,2.9988,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-3.0296,3.655,0;-1.3001,.2469,0;0,2.5104,0;

Duplicates ChEBI194820

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.sdf

Formula	C₁₁H₅F₃N₂OS
MW	270.23
InChIKey	UBBGOCKMIMCHLZ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
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	2.39
logP	2.99388
PSA	84.89
MR	60.0927
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.61018
PM7_Total_Energy_ev	-3659.29911
PM7_Electronic_Energy_ev	-19518.78483
PM7_Dipole_Debye	9.65505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	-2.153
PM7_COSMO_Area_square_ang	252.02
PM7_COSMO_Volue_cubic_ang	270.43
PM7_Electron_Affinity_ev	2.153
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.976
PM7_Electronigativity_ev	5.976
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	4.670752811927805
OPENEYE_Name	2-oxo-6-(2-thienyl)-4-(trifluoromethyl)-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc([nH]c1=O)c2cccs2)C(F)(F)F
Canonical_SMILES	N#Cc1c(=O)[nH]c(cc1C(F)(F)F)c1cccs1
InChI	1/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)/f/h16H
InChI_3D	1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
AuxInfo	1/1/N:2,3,4,6,1,7,9,8,5,10,11,15,16,17,12,13,14,18/E:(12,13,14)/F:m/E:m/rA:23nCCCCCCCCCCCNNOFFFSHHHHH/rB:;s2;d2;d3;;s1;s5d6;s6d7;s7;s9;t1;s8s10;d10;s11;s11;s11;s4s5;s2;s3;s4;s6;s13;/rC:1.7328,-.0038,0;-3.3226,2.3323,0;-2.6492,1.591,0;-2.8241,3.1992,0;-1.735,2.0001,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.844,2.9988,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-3.0296,3.655,0;-1.3001,.2469,0;0,2.5104,0;
Duplicates	ChEBI194820
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194820.sdf