CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04795_t1 (5126)

Formula C₈H₅F₃O₂S

MW 222.19

InChIKey NRUKQBVKKFFCSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.7784

PSA 65.54

MR 45.9868

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.34316

PM7_Total_Energy_ev -3214.14271

PM7_Electronic_Energy_ev -14496.81165

PM7_Dipole_Debye 4.35177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 215.62

PM7_COSMO_Volue_cubic_ang 219.81

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.938877145183515

OPENEYE_Name (~{Z})-1,1,1-trifluoro-4-hydroxy-4-(2-thienyl)but-3-en-2-one

SMILES c1cc(sc1)C(=CC(=O)C(F)(F)F)O

Canonical_SMILES O=C(C(F)(F)F)/C=C(/c1cccs1)O

InChI 1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H

InChI_3D 1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4-

AuxInfo 1/0/N:1,2,3,7,5,4,6,8,11,12,13,9,10,14/E:(9,10,11)/rA:19nCCCCCCCCOOFFFSHHHHH/rB:s1;d1;d2;s4;;w5s6;s6;s5;d6;s8;s8;s8;s3s4;s1;s2;s3;s7;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.7319,2.9075,0;2.4741,2.2373,0;1.9411,3.8854,0;3.007,.5893,0;.7804,2.5998,0;2.919,3.6761,0;.9633,4.0946,0;2.1504,4.8632,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.9498,2.3912,0;3.4827,.7432,0;

Duplicates DB04795_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.sdf

Formula	C₈H₅F₃O₂S
MW	222.19
InChIKey	NRUKQBVKKFFCSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.7784
PSA	65.54
MR	45.9868
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.34316
PM7_Total_Energy_ev	-3214.14271
PM7_Electronic_Energy_ev	-14496.81165
PM7_Dipole_Debye	4.35177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	215.62
PM7_COSMO_Volue_cubic_ang	219.81
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.938877145183515
OPENEYE_Name	(~{Z})-1,1,1-trifluoro-4-hydroxy-4-(2-thienyl)but-3-en-2-one
SMILES	c1cc(sc1)C(=CC(=O)C(F)(F)F)O
Canonical_SMILES	O=C(C(F)(F)F)/C=C(/c1cccs1)O
InChI	1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H
InChI_3D	1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4-
AuxInfo	1/0/N:1,2,3,7,5,4,6,8,11,12,13,9,10,14/E:(9,10,11)/rA:19nCCCCCCCCOOFFFSHHHHH/rB:s1;d1;d2;s4;;w5s6;s6;s5;d6;s8;s8;s8;s3s4;s1;s2;s3;s7;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.7319,2.9075,0;2.4741,2.2373,0;1.9411,3.8854,0;3.007,.5893,0;.7804,2.5998,0;2.919,3.6761,0;.9633,4.0946,0;2.1504,4.8632,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.9498,2.3912,0;3.4827,.7432,0;
Duplicates	DB04795_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t1.sdf