CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15457 (12477)

Formula C₁₄H₁₁FN₂S

MW 258.31

InChIKey QLWFXLJVGCECSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 4.21

logP 4.2171

PSA 53.16

MR 74.3197

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.63657

PM7_Total_Energy_ev -2882.14502

PM7_Electronic_Energy_ev -17092.34879

PM7_Dipole_Debye 5.23305

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 273.62

PM7_COSMO_Volue_cubic_ang 288.47

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 2.9764782251437962

OPENEYE_Name 4-(6-fluoro-1,3-benzothiazol-2-yl)-~{N}-methyl-aniline

SMILES c1cc(ccc1c2nc3ccc(cc3s2)F)NC

Canonical_SMILES CNc1ccc(cc1)c1nc2c(s1)cc(cc2)F

InChI 1/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3

InChI_3D 1S/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3

AuxInfo 1/0/N:14,1,2,6,4,5,3,7,8,11,10,9,12,13,17,16,15,18/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCCNNFSHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9d13;s10s14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:4.7834,-.3651,0;4.7832,1.3699,0;.868,-.4978,0;5.7886,-.3651,0;5.7884,1.3699,0;;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.7963,-.3635,0;2.6938,-.3125,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5327,-.7978,0;4.5326,1.8025,0;.8677,-.9978,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4327,-.2506,0;.868,2.0138,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;7.5462,.9356,0;

Duplicates DB15457

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.sdf

Formula	C₁₄H₁₁FN₂S
MW	258.31
InChIKey	QLWFXLJVGCECSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	4.21
logP	4.2171
PSA	53.16
MR	74.3197
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.63657
PM7_Total_Energy_ev	-2882.14502
PM7_Electronic_Energy_ev	-17092.34879
PM7_Dipole_Debye	5.23305
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	273.62
PM7_COSMO_Volue_cubic_ang	288.47
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	2.9764782251437962
OPENEYE_Name	4-(6-fluoro-1,3-benzothiazol-2-yl)-~{N}-methyl-aniline
SMILES	c1cc(ccc1c2nc3ccc(cc3s2)F)NC
Canonical_SMILES	CNc1ccc(cc1)c1nc2c(s1)cc(cc2)F
InChI	1/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3
InChI_3D	1S/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3
AuxInfo	1/0/N:14,1,2,6,4,5,3,7,8,11,10,9,12,13,17,16,15,18/E:(2,3)(5,6)/rA:29nCCCCCCCCCCCCCCNNFSHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9d13;s10s14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;/rC:4.7834,-.3651,0;4.7832,1.3699,0;.868,-.4978,0;5.7886,-.3651,0;5.7884,1.3699,0;;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.7963,-.3635,0;2.6938,-.3125,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5327,-.7978,0;4.5326,1.8025,0;.8677,-.9978,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4327,-.2506,0;.868,2.0138,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;7.5462,.9356,0;
Duplicates	DB15457
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15457.sdf