CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104773 (4966)

Formula C₁₄H₁₂N₂O₃S

MW 288.32

InChIKey QDHJMVUPURYJEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.4644

PSA 81.59

MR 78.201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.0552

PM7_Total_Energy_ev -3314.874

PM7_Electronic_Energy_ev -22792.3835

PM7_Dipole_Debye 0.78509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 282.25

PM7_COSMO_Volue_cubic_ang 322.09

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 2.9339031943510423

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

SMILES c1cc(c(c(c1)OC)n2c(=O)c3cccnc3s2)OC

Canonical_SMILES COc1cccc(c1n1sc2c(c1=O)cccn2)OC

InChI 1/C14H12N2O3S/c1-18-10-6-3-7-11(19-2)12(10)16-14(17)9-5-4-8-15-13(9)20-16/h3-8H,1-2H3

InChI_3D 1S/C14H12N2O3S/c1-18-10-6-3-7-11(19-2)12(10)16-14(17)9-5-4-8-15-13(9)20-16/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,9,10,8,11,12,15,16,17,18,19,20/E:(1,2)(6,7)(10,11)(18,19)/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d5s8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2909,.5114,0;;.868,-.4978,0;5.7858,1.3745,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;4.7858,1.3744,0;4.7859,-.3696,0;1.736,1.0058,0;2.6938,-.3125,0;4.7831,3.1064,0;4.7911,-2.1016,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2844,2.2396,0;4.2885,-1.2371,0;2.6938,1.3169,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;6.0345,1.8083,0;6.0435,-.7921,0;-.4337,1.2545,0;5.2165,2.8571,0;4.3497,3.3558,0;5.0324,3.5398,0;4.3588,-2.3529,0;5.0424,-2.5339,0;5.2233,-1.8503,0;

Duplicates CHEMBL104773

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.sdf

Formula	C₁₄H₁₂N₂O₃S
MW	288.32
InChIKey	QDHJMVUPURYJEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.4644
PSA	81.59
MR	78.201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.0552
PM7_Total_Energy_ev	-3314.874
PM7_Electronic_Energy_ev	-22792.3835
PM7_Dipole_Debye	0.78509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	282.25
PM7_COSMO_Volue_cubic_ang	322.09
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	2.9339031943510423
OPENEYE_Name	2-(2,6-dimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(c(c(c1)OC)n2c(=O)c3cccnc3s2)OC
Canonical_SMILES	COc1cccc(c1n1sc2c(c1=O)cccn2)OC
InChI	1/C14H12N2O3S/c1-18-10-6-3-7-11(19-2)12(10)16-14(17)9-5-4-8-15-13(9)20-16/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O3S/c1-18-10-6-3-7-11(19-2)12(10)16-14(17)9-5-4-8-15-13(9)20-16/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,9,10,8,11,12,15,16,17,18,19,20/E:(1,2)(6,7)(10,11)(18,19)/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d5s8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2909,.5114,0;;.868,-.4978,0;5.7858,1.3745,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;4.7858,1.3744,0;4.7859,-.3696,0;1.736,1.0058,0;2.6938,-.3125,0;4.7831,3.1064,0;4.7911,-2.1016,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2844,2.2396,0;4.2885,-1.2371,0;2.6938,1.3169,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;6.0345,1.8083,0;6.0435,-.7921,0;-.4337,1.2545,0;5.2165,2.8571,0;4.3497,3.3558,0;5.0324,3.5398,0;4.3588,-2.3529,0;5.0424,-2.5339,0;5.2233,-1.8503,0;
Duplicates	CHEMBL104773
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104773.sdf