CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107909_s0 (8463)

Formula C₁₅H₁₇F₃N₂O₄S

MW 378.37

InChIKey COGYJDAPEVMXAT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 2.7402

PSA 105.45

MR 89.8032

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.47002

PM7_Total_Energy_ev -5198.02076

PM7_Electronic_Energy_ev -35755.37451

PM7_Dipole_Debye 2.60381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 361.14

PM7_COSMO_Volue_cubic_ang 407.09

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.53821037109855

OPENEYE_Name (4~{S})-2-[4-methoxy-3-propyl-5-(trifluoromethoxy)phenyl]-4,5-dihydrothiazole-4-carbohydroxamic acid

SMILES c1c(cc(c(c1CCC)OC)OC(F)(F)F)C2=NC(CS2)C(=O)NO

Canonical_SMILES CCCc1cc(cc(c1OC)OC(F)(F)F)C1=N[C@H](CS1)C(=O)NO

InChI 1/C15H17F3N2O4S/c1-3-4-8-5-9(14-19-10(7-25-14)13(21)20-22)6-11(12(8)23-2)24-15(16,17)18/h5-6,10,22H,3-4,7H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H17F3N2O4S/c1-3-4-8-5-9(14-19-10(7-25-14)13(21)20-22)6-11(12(8)23-2)24-15(16,17)18/h5-6,10,22H,3-4,7H2,1-2H3,(H,20,21)/t10-/m1/s1

AuxInfo 1/1/N:11,12,14,13,1,2,9,4,3,10,5,6,8,7,15,22,23,24,16,17,18,19,20,21,25/E:(16,17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;s4;s11s13;;d7s10;s8;d8;s17;s6s12;s5s15;s15;s15;s15;s7s9;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.3381,3.164,0;3.7884,4.2599,0;3.9947,5.2383,0;5.0447,-1.2571,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;1.1205,-2.3968,0;5.1289,2.1861,0;5.2568,-.2798,0;4.0674,-1.045,0;6.0219,-1.4692,0;4.8326,-2.2343,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107909_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.sdf

Formula	C₁₅H₁₇F₃N₂O₄S
MW	378.37
InChIKey	COGYJDAPEVMXAT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	2.7402
PSA	105.45
MR	89.8032
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.47002
PM7_Total_Energy_ev	-5198.02076
PM7_Electronic_Energy_ev	-35755.37451
PM7_Dipole_Debye	2.60381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	361.14
PM7_COSMO_Volue_cubic_ang	407.09
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.53821037109855
OPENEYE_Name	(4~{S})-2-[4-methoxy-3-propyl-5-(trifluoromethoxy)phenyl]-4,5-dihydrothiazole-4-carbohydroxamic acid
SMILES	c1c(cc(c(c1CCC)OC)OC(F)(F)F)C2=NC(CS2)C(=O)NO
Canonical_SMILES	CCCc1cc(cc(c1OC)OC(F)(F)F)C1=N[C@H](CS1)C(=O)NO
InChI	1/C15H17F3N2O4S/c1-3-4-8-5-9(14-19-10(7-25-14)13(21)20-22)6-11(12(8)23-2)24-15(16,17)18/h5-6,10,22H,3-4,7H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H17F3N2O4S/c1-3-4-8-5-9(14-19-10(7-25-14)13(21)20-22)6-11(12(8)23-2)24-15(16,17)18/h5-6,10,22H,3-4,7H2,1-2H3,(H,20,21)/t10-/m1/s1
AuxInfo	1/1/N:11,12,14,13,1,2,9,4,3,10,5,6,8,7,15,22,23,24,16,17,18,19,20,21,25/E:(16,17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;s4;s11s13;;d7s10;s8;d8;s17;s6s12;s5s15;s15;s15;s15;s7s9;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.3381,3.164,0;3.7884,4.2599,0;3.9947,5.2383,0;5.0447,-1.2571,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;1.1205,-2.3968,0;5.1289,2.1861,0;5.2568,-.2798,0;4.0674,-1.045,0;6.0219,-1.4692,0;4.8326,-2.2343,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107909_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107909_s0.sdf