CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101044 (1106)

Formula C₁₇H₁₆FNOS

MW 301.38

InChIKey FLGWFABBDZZNTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.2308

PSA 37.77

MR 88.887

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.73328

PM7_Total_Energy_ev -3425.95758

PM7_Electronic_Energy_ev -23560.43454

PM7_Dipole_Debye 1.64541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 317.65

PM7_COSMO_Volue_cubic_ang 356.86

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.564

PM7_Electronigativity_ev 4.564

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.69819896373057

OPENEYE_Name (2~{S})-5-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-3~{H}-isoxazole

SMILES c1cc(ccc1C2=C(CN(O2)C)c3ccc(cc3)SC)F

Canonical_SMILES CSc1ccc(cc1)C1=C(ON(C1)C)c1ccc(cc1)F

InChI 1/C17H16FNOS/c1-19-11-16(12-5-9-15(21-2)10-6-12)17(20-19)13-3-7-14(18)8-4-13/h3-10H,11H2,1-2H3

InChI_3D 1S/C17H16FNOS/c1-19-11-16(12-5-9-15(21-2)10-6-12)17(20-19)13-3-7-14(18)8-4-13/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,20,18,19,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCCCCNOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10d13;s13;;;s15s16;s14s18;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-2.2143,-3.0393,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;-2.3976,-4.7616,0;1.3133,.9518,0;.5008,1.5426,0;-4.1211,2.1895,0;-2.8031,-3.8476,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.125,-2.3796,0;-2.2267,-.8484,0;-3.3252,.5632,0;-2.522,3.0387,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;1.4904,-.1047,0;.9488,-.4972,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;

Duplicates CHEMBL101044

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.sdf

Formula	C₁₇H₁₆FNOS
MW	301.38
InChIKey	FLGWFABBDZZNTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.2308
PSA	37.77
MR	88.887
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.73328
PM7_Total_Energy_ev	-3425.95758
PM7_Electronic_Energy_ev	-23560.43454
PM7_Dipole_Debye	1.64541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	317.65
PM7_COSMO_Volue_cubic_ang	356.86
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.564
PM7_Electronigativity_ev	4.564
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.69819896373057
OPENEYE_Name	(2~{S})-5-(4-fluorophenyl)-2-methyl-4-(4-methylsulfanylphenyl)-3~{H}-isoxazole
SMILES	c1cc(ccc1C2=C(CN(O2)C)c3ccc(cc3)SC)F
Canonical_SMILES	CSc1ccc(cc1)C1=C(ON(C1)C)c1ccc(cc1)F
InChI	1/C17H16FNOS/c1-19-11-16(12-5-9-15(21-2)10-6-12)17(20-19)13-3-7-14(18)8-4-13/h3-10H,11H2,1-2H3
InChI_3D	1S/C17H16FNOS/c1-19-11-16(12-5-9-15(21-2)10-6-12)17(20-19)13-3-7-14(18)8-4-13/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,20,18,19,21/E:(3,4)(5,6)(7,8)(9,10)/rA:37cCCCCCCCCCCCCCCCCCNOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10d13;s13;;;s15s16;s14s18;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.9548,.899,0;-2.4193,2.5493,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-2.2143,-3.0393,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;-2.3976,-4.7616,0;1.3133,.9518,0;.5008,1.5426,0;-4.1211,2.1895,0;-2.8031,-3.8476,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.125,-2.3796,0;-2.2267,-.8484,0;-3.3252,.5632,0;-2.522,3.0387,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;1.4904,-.1047,0;.9488,-.4972,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;
Duplicates	CHEMBL101044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101044.sdf