CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104542 (4726)

Formula C₁₅H₁₄N₂O₄S

MW 318.35

InChIKey AOQLPTRSBBZUOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.473

PSA 90.82

MR 84.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.84223

PM7_Total_Energy_ev -3759.78358

PM7_Electronic_Energy_ev -26856.56776

PM7_Dipole_Debye 1.53391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.261

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 311.93

PM7_COSMO_Volue_cubic_ang 355.55

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.261

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 2.8361901355932204

OPENEYE_Name 2-(2,4,6-trimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1cc2c(nc1)sn(c2=O)c3c(cc(cc3OC)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1n1sc2c(c1=O)cccn2)OC

InChI 1/C15H14N2O4S/c1-19-9-7-11(20-2)13(12(8-9)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3

InChI_3D 1S/C15H14N2O4S/c1-19-9-7-11(20-2)13(12(8-9)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,5,3,4,8,6,9,10,7,11,12,16,17,18,19,20,21,22/E:(2,3)(7,8)(11,12)(20,21)/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3s4;s3d7;d4s7;d6;s6;;;;d5s11;s7s12;d12;s8s13;s9s14;s10s15;s11s17;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.868,-.4978,0;5.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.7872,-.379,0;4.7834,-2.1017,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.4892,0;4.2846,-1.2349,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;6.0434,1.7971,0;-.4337,1.2545,0;7.3531,-.6271,0;8.2213,-.1309,0;8.0353,-.8131,0;5.2168,-1.8523,0;4.35,-2.351,0;5.0328,-2.535,0;4.3585,3.3576,0;5.042,3.5387,0;5.223,2.8551,0;

Duplicates CHEMBL104542

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.sdf

Formula	C₁₅H₁₄N₂O₄S
MW	318.35
InChIKey	AOQLPTRSBBZUOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.473
PSA	90.82
MR	84.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.84223
PM7_Total_Energy_ev	-3759.78358
PM7_Electronic_Energy_ev	-26856.56776
PM7_Dipole_Debye	1.53391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.261
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	311.93
PM7_COSMO_Volue_cubic_ang	355.55
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.261
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	2.8361901355932204
OPENEYE_Name	2-(2,4,6-trimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3c(cc(cc3OC)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1n1sc2c(c1=O)cccn2)OC
InChI	1/C15H14N2O4S/c1-19-9-7-11(20-2)13(12(8-9)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3
InChI_3D	1S/C15H14N2O4S/c1-19-9-7-11(20-2)13(12(8-9)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,5,3,4,8,6,9,10,7,11,12,16,17,18,19,20,21,22/E:(2,3)(7,8)(11,12)(20,21)/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3s4;s3d7;d4s7;d6;s6;;;;d5s11;s7s12;d12;s8s13;s9s14;s10s15;s11s17;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.868,-.4978,0;5.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.7872,-.379,0;4.7834,-2.1017,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.4892,0;4.2846,-1.2349,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;6.0434,1.7971,0;-.4337,1.2545,0;7.3531,-.6271,0;8.2213,-.1309,0;8.0353,-.8131,0;5.2168,-1.8523,0;4.35,-2.351,0;5.0328,-2.535,0;4.3585,3.3576,0;5.042,3.5387,0;5.223,2.8551,0;
Duplicates	CHEMBL104542
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104542.sdf