CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105189 (5387)

Formula C₁₅H₁₂N₂O₄S

MW 316.33

InChIKey GLJYGDPFVMMWQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

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 2.51

logP 2.2424

PSA 98.66

MR 82.9885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.36145

PM7_Total_Energy_ev -3733.57105

PM7_Electronic_Energy_ev -25095.87397

PM7_Dipole_Debye 3.64026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 311.85

PM7_COSMO_Volue_cubic_ang 342.64

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.264266826598189

OPENEYE_Name methyl 3-methoxy-4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)benzoate

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3OC)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(c(c1)OC)n1sc2c(c1=O)cccn2

InChI 1/C15H12N2O4S/c1-20-12-8-9(15(19)21-2)5-6-11(12)17-14(18)10-4-3-7-16-13(10)22-17/h3-8H,1-2H3

InChI_3D 1S/C15H12N2O4S/c1-20-12-8-9(15(19)21-2)5-6-11(12)17-14(18)10-4-3-7-16-13(10)22-17/h3-8H,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,8,7,9,10,11,12,13,16,17,18,19,20,21,22/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3d5;s4;s5d9;d7;s7;s8;;;d6s11;s9s12;d12;d13;s10s14;s13s15;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;.868,-.4978,0;5.7859,-.3696,0;4.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;6.2909,.4935,0;4.2858,.5024,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.2909,.4892,0;4.7908,3.1064,0;8.7947,1.3487,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.7872,-.379,0;4.2883,2.2418,0;7.7947,1.353,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;4.5353,-.8023,0;6.0434,1.7971,0;-.4337,1.2545,0;4.3585,3.3576,0;5.223,2.8551,0;5.042,3.5387,0;8.7968,1.8487,0;8.7925,.8487,0;9.2947,1.3465,0;

Duplicates CHEMBL105189

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.sdf

Formula	C₁₅H₁₂N₂O₄S
MW	316.33
InChIKey	GLJYGDPFVMMWQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
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	2.51
logP	2.2424
PSA	98.66
MR	82.9885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.36145
PM7_Total_Energy_ev	-3733.57105
PM7_Electronic_Energy_ev	-25095.87397
PM7_Dipole_Debye	3.64026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	311.85
PM7_COSMO_Volue_cubic_ang	342.64
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.264266826598189
OPENEYE_Name	methyl 3-methoxy-4-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)benzoate
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3OC)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(c(c1)OC)n1sc2c(c1=O)cccn2
InChI	1/C15H12N2O4S/c1-20-12-8-9(15(19)21-2)5-6-11(12)17-14(18)10-4-3-7-16-13(10)22-17/h3-8H,1-2H3
InChI_3D	1S/C15H12N2O4S/c1-20-12-8-9(15(19)21-2)5-6-11(12)17-14(18)10-4-3-7-16-13(10)22-17/h3-8H,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,8,7,9,10,11,12,13,16,17,18,19,20,21,22/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3d5;s4;s5d9;d7;s7;s8;;;d6s11;s9s12;d12;d13;s10s14;s13s15;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;/rC:;.868,-.4978,0;5.7859,-.3696,0;4.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;6.2909,.4935,0;4.2858,.5024,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.2909,.4892,0;4.7908,3.1064,0;8.7947,1.3487,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.7872,-.379,0;4.2883,2.2418,0;7.7947,1.353,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.0347,-.8033,0;4.5353,-.8023,0;6.0434,1.7971,0;-.4337,1.2545,0;4.3585,3.3576,0;5.223,2.8551,0;5.042,3.5387,0;8.7968,1.8487,0;8.7925,.8487,0;9.2947,1.3465,0;
Duplicates	CHEMBL105189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105189.sdf