CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00740 (830)

Formula C₈H₅F₃N₂OS

MW 234.2

InChIKey FTALBRSUTCGOEG-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.3583

PSA 76.38

MR 50.7074

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.58348

PM7_Total_Energy_ev -3291.66294

PM7_Electronic_Energy_ev -15883.1431

PM7_Dipole_Debye 3.53507

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 217.43

PM7_COSMO_Volue_cubic_ang 222.95

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.1886288250484185

OPENEYE_Name 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

SMILES c1cc(cc2c1nc(s2)N)OC(F)(F)F

Canonical_SMILES Nc1nc2c(s1)cc(cc2)OC(F)(F)F

InChI 1/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/f/h12H2

InChI_3D 1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

AuxInfo 1/1/N:2,1,3,5,4,6,7,8,12,13,14,10,9,11,15/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCCNNOFFFSHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4d7;s7;s5s8;s8;s8;s8;s6s7;s1;s2;s3;s10;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates DB00740

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.sdf

Formula	C₈H₅F₃N₂OS
MW	234.2
InChIKey	FTALBRSUTCGOEG-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.3583
PSA	76.38
MR	50.7074
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.58348
PM7_Total_Energy_ev	-3291.66294
PM7_Electronic_Energy_ev	-15883.1431
PM7_Dipole_Debye	3.53507
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	217.43
PM7_COSMO_Volue_cubic_ang	222.95
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.1886288250484185
OPENEYE_Name	6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILES	c1cc(cc2c1nc(s2)N)OC(F)(F)F
Canonical_SMILES	Nc1nc2c(s1)cc(cc2)OC(F)(F)F
InChI	1/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/f/h12H2
InChI_3D	1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
AuxInfo	1/1/N:2,1,3,5,4,6,7,8,12,13,14,10,9,11,15/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCCNNOFFFSHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4d7;s7;s5s8;s8;s8;s8;s6s7;s1;s2;s3;s10;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-2.3827,1.3738,0;2.6938,-.3125,0;4.2858,.5024,0;-1.5181,1.8763,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	DB00740
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00740.sdf