CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190589 (104527)

Formula C₁₆H₁₆F₃NOS

MW 327.37

InChIKey ZAKNUJNICXWQRB-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.3897

PSA 57.34

MR 82.8052

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.09041

PM7_Total_Energy_ev -4237.55209

PM7_Electronic_Energy_ev -26085.98777

PM7_Dipole_Debye 7.63316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 332.38

PM7_COSMO_Volue_cubic_ang 370.82

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.409344432914174

OPENEYE_Name 5-~{tert}-butyl-~{N}-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide

SMILES c1cc(ccc1C(F)(F)F)NC(=O)c2ccc(s2)C(C)(C)C

Canonical_SMILES O=C(c1ccc(s1)C(C)(C)C)Nc1ccc(cc1)C(F)(F)F

InChI 1/C16H16F3NOS/c1-15(2,3)13-9-8-12(22-13)14(21)20-11-6-4-10(5-7-11)16(17,18)19/h4-9H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H16F3NOS/c1-15(2,3)13-9-8-12(22-13)14(21)20-11-6-4-10(5-7-11)16(17,18)19/h4-9H,1-3H3,(H,20,21)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,16,15,19,20,21,17,18,22/E:(1,2,3)(4,5)(6,7)(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;;;;s7;s10s12s13s14;s8s11;d11;s15;s15;s15;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:-4.123,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;1.0015,0,0;-4.864,1.5201,0;-2.9517,.8996,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2861,.5388,0;2.6707,2.4417,0;3.9299,1.7979,0;-5.8152,1.8287,0;2.9784,1.4902,0;-2.0006,.591,0;-1.466,2.2385,0;-6.1238,.8775,0;-5.5066,2.7799,0;-6.7664,2.1373,0;.5008,1.5426,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;3.1465,2.5956,0;2.195,2.2879,0;2.5169,2.9175,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-1.8964,.102,0;

Duplicates ChEBI190589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.sdf

Formula	C₁₆H₁₆F₃NOS
MW	327.37
InChIKey	ZAKNUJNICXWQRB-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.3897
PSA	57.34
MR	82.8052
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.09041
PM7_Total_Energy_ev	-4237.55209
PM7_Electronic_Energy_ev	-26085.98777
PM7_Dipole_Debye	7.63316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	332.38
PM7_COSMO_Volue_cubic_ang	370.82
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.409344432914174
OPENEYE_Name	5-~{tert}-butyl-~{N}-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)c2ccc(s2)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(s1)C(C)(C)C)Nc1ccc(cc1)C(F)(F)F
InChI	1/C16H16F3NOS/c1-15(2,3)13-9-8-12(22-13)14(21)20-11-6-4-10(5-7-11)16(17,18)19/h4-9H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H16F3NOS/c1-15(2,3)13-9-8-12(22-13)14(21)20-11-6-4-10(5-7-11)16(17,18)19/h4-9H,1-3H3,(H,20,21)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,16,15,19,20,21,17,18,22/E:(1,2,3)(4,5)(6,7)(17,18,19)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;;;;s7;s10s12s13s14;s8s11;d11;s15;s15;s15;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;/rC:-4.123,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;1.0015,0,0;-4.864,1.5201,0;-2.9517,.8996,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2861,.5388,0;2.6707,2.4417,0;3.9299,1.7979,0;-5.8152,1.8287,0;2.9784,1.4902,0;-2.0006,.591,0;-1.466,2.2385,0;-6.1238,.8775,0;-5.5066,2.7799,0;-6.7664,2.1373,0;.5008,1.5426,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.2944,-.4041,0;1.2949,-.4049,0;2.8103,.3849,0;3.4399,.063,0;3.7618,.6926,0;3.1465,2.5956,0;2.195,2.2879,0;2.5169,2.9175,0;4.0837,1.3222,0;3.7761,2.2737,0;4.4056,1.9518,0;-1.8964,.102,0;
Duplicates	ChEBI190589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190589.sdf