CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194809 (107995)

Formula C₇H₅FN₂S

MW 168.19

InChIKey CJLUXPZQUXVJNF-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.5988

PSA 67.15

MR 43.9824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.84672

PM7_Total_Energy_ev -1941.6341

PM7_Electronic_Energy_ev -8737.47298

PM7_Dipole_Debye 3.46391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 176.48

PM7_COSMO_Volue_cubic_ang 174.55

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.1613437260414003

OPENEYE_Name 6-fluoro-1,3-benzothiazol-2-amine

SMILES c1cc(cc2c1nc(s2)N)F

Canonical_SMILES Fc1ccc2c(c1)sc(n2)N

InChI 1/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)/f/h9H2

InChI_3D 1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

AuxInfo 1/1/N:2,1,3,5,4,6,7,10,9,8,11/F:m/rA:16nCCCCCCCNNFSHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;s5;s6s7;s1;s2;s3;s9;s9;/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;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates ChEBI194809

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.sdf

Formula	C₇H₅FN₂S
MW	168.19
InChIKey	CJLUXPZQUXVJNF-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.5988
PSA	67.15
MR	43.9824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.84672
PM7_Total_Energy_ev	-1941.6341
PM7_Electronic_Energy_ev	-8737.47298
PM7_Dipole_Debye	3.46391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	176.48
PM7_COSMO_Volue_cubic_ang	174.55
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.1613437260414003
OPENEYE_Name	6-fluoro-1,3-benzothiazol-2-amine
SMILES	c1cc(cc2c1nc(s2)N)F
Canonical_SMILES	Fc1ccc2c(c1)sc(n2)N
InChI	1/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)/f/h9H2
InChI_3D	1S/C7H5FN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
AuxInfo	1/1/N:2,1,3,5,4,6,7,10,9,8,11/F:m/rA:16nCCCCCCCNNFSHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;s5;s6s7;s1;s2;s3;s9;s9;/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;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	ChEBI194809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194809.sdf