CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103470 (3572)

Formula C₁₃H₁₀N₂O₂S

MW 258.29

InChIKey JLMDLZZFVORXKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.4558

PSA 72.36

MR 71.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.51763

PM7_Total_Energy_ev -2870.13218

PM7_Electronic_Energy_ev -17876.86151

PM7_Dipole_Debye 6.52759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 263.53

PM7_COSMO_Volue_cubic_ang 282.86

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 3.1449882615986584

OPENEYE_Name 7-methoxy-2-phenyl-isothiazolo[4,5-b]pyridin-3-one

SMILES c1ccc(cc1)n2c(=O)c3c(s2)c(ccn3)OC

Canonical_SMILES COc1ccnc2c1sn(c2=O)c1ccccc1

InChI 1/C13H10N2O2S/c1-17-10-7-8-14-11-12(10)18-15(13(11)16)9-5-3-2-4-6-9/h2-8H,1H3

InChI_3D 1S/C13H10N2O2S/c1-17-10-7-8-14-11-12(10)18-15(13(11)16)9-5-3-2-4-6-9/h2-8H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,11,10,12,14,15,16,17,18/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s11;;s7d11;s8s12;d12;s9s13;s10s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:6.2962,.5025,0;5.7987,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;;4.2858,.5024,0;.868,1.5138,0;1.736,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;1.734,3.0138,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,2.5138,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;-.4327,-.2506,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;

Duplicates CHEMBL103470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.sdf

Formula	C₁₃H₁₀N₂O₂S
MW	258.29
InChIKey	JLMDLZZFVORXKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.4558
PSA	72.36
MR	71.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.51763
PM7_Total_Energy_ev	-2870.13218
PM7_Electronic_Energy_ev	-17876.86151
PM7_Dipole_Debye	6.52759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	263.53
PM7_COSMO_Volue_cubic_ang	282.86
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	3.1449882615986584
OPENEYE_Name	7-methoxy-2-phenyl-isothiazolo[4,5-b]pyridin-3-one
SMILES	c1ccc(cc1)n2c(=O)c3c(s2)c(ccn3)OC
Canonical_SMILES	COc1ccnc2c1sn(c2=O)c1ccccc1
InChI	1/C13H10N2O2S/c1-17-10-7-8-14-11-12(10)18-15(13(11)16)9-5-3-2-4-6-9/h2-8H,1H3
InChI_3D	1S/C13H10N2O2S/c1-17-10-7-8-14-11-12(10)18-15(13(11)16)9-5-3-2-4-6-9/h2-8H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,11,10,12,14,15,16,17,18/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s11;;s7d11;s8s12;d12;s9s13;s10s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:6.2962,.5025,0;5.7987,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;0,1.0058,0;;4.2858,.5024,0;.868,1.5138,0;1.736,1.0058,0;1.736,-.0012,0;2.6938,-.3125,0;1.734,3.0138,0;.868,-.4978,0;3.2858,.5023,0;3.0028,-1.2636,0;.868,2.5138,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4337,1.2545,0;-.4327,-.2506,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;
Duplicates	CHEMBL103470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103470.sdf