CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105337 (5532)

Formula C₁₄H₁₀F₃N₃O₃S

MW 357.31

InChIKey SVXPNHVTWFTXHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.8782

PSA 94.48

MR 80.998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.2406

PM7_Total_Energy_ev -4871.79467

PM7_Electronic_Energy_ev -30248.72164

PM7_Dipole_Debye 8.58237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 328.3

PM7_COSMO_Volue_cubic_ang 361.14

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 3.8003288989527313

OPENEYE_Name 5,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]isothiazolo[4,5-d]pyrimidin-3-one

SMILES c1cc(ccc1C(F)(F)F)n2c(=O)c3c(s2)c(nc(n3)OC)OC

Canonical_SMILES COc1nc(OC)nc2c1sn(c2=O)c1ccc(cc1)C(F)(F)F

InChI 1/C14H10F3N3O3S/c1-22-11-10-9(18-13(19-11)23-2)12(21)20(24-10)8-5-3-7(4-6-8)14(15,16)17/h3-6H,1-2H3

InChI_3D 1S/C14H10F3N3O3S/c1-22-11-10-9(18-13(19-11)23-2)12(21)20(24-10)8-5-3-7(4-6-8)14(15,16)17/h3-6H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,8,7,9,11,10,14,21,22,23,15,16,17,18,19,20,24/E:(3,4)(5,6)(15,16,17)/rA:34nCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;s5;s8d10;d9s10;s6s11;d11;s9s12;s10s13;s14;s14;s14;s7s17;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;/rC:5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;2.6938,-.3125,0;.002,3.0138,0;-1.732,-.0025,0;7.2962,.5025,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,2.5138,0;-.8653,-.5013,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;

Duplicates CHEMBL105337

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.sdf

Formula	C₁₄H₁₀F₃N₃O₃S
MW	357.31
InChIKey	SVXPNHVTWFTXHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.8782
PSA	94.48
MR	80.998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.2406
PM7_Total_Energy_ev	-4871.79467
PM7_Electronic_Energy_ev	-30248.72164
PM7_Dipole_Debye	8.58237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	328.3
PM7_COSMO_Volue_cubic_ang	361.14
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	3.8003288989527313
OPENEYE_Name	5,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]isothiazolo[4,5-d]pyrimidin-3-one
SMILES	c1cc(ccc1C(F)(F)F)n2c(=O)c3c(s2)c(nc(n3)OC)OC
Canonical_SMILES	COc1nc(OC)nc2c1sn(c2=O)c1ccc(cc1)C(F)(F)F
InChI	1/C14H10F3N3O3S/c1-22-11-10-9(18-13(19-11)23-2)12(21)20(24-10)8-5-3-7(4-6-8)14(15,16)17/h3-6H,1-2H3
InChI_3D	1S/C14H10F3N3O3S/c1-22-11-10-9(18-13(19-11)23-2)12(21)20(24-10)8-5-3-7(4-6-8)14(15,16)17/h3-6H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,8,7,9,11,10,14,21,22,23,15,16,17,18,19,20,24/E:(3,4)(5,6)(15,16,17)/rA:34nCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;s5;s8d10;d9s10;s6s11;d11;s9s12;s10s13;s14;s14;s14;s7s17;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;/rC:5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;6.2962,.5025,0;4.2858,.5024,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;2.6938,-.3125,0;.002,3.0138,0;-1.732,-.0025,0;7.2962,.5025,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,2.5138,0;-.8653,-.5013,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;2.6938,1.3169,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;
Duplicates	CHEMBL105337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105337.sdf