CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105373 (5575)

Formula C₁₅H₁₄N₂O₄S

MW 318.35

InChIKey HJNBQCKDARYWOG-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 2.92

logP 2.473

PSA 90.82

MR 84.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.95448

PM7_Total_Energy_ev -3759.83315

PM7_Electronic_Energy_ev -26089.82385

PM7_Dipole_Debye 3.68844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 315.49

PM7_COSMO_Volue_cubic_ang 348.19

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 3.265875619152449

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

SMILES c1cc2c(nc1)sn(c2=O)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)n1sc2c(c1=O)cccn2

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

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

AuxInfo 1/0/N:13,14,15,1,2,5,3,4,7,6,8,9,10,11,12,16,17,18,19,20,21,22/E:(1,2)(7,8)(11,12)(19,20)/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3s4;s3;d4;d8s9;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;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7884,1.3699,0;5.7886,-.3651,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;5.7832,3.102,0;7.286,-1.2354,0;7.7961,1.3686,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2858,2.2375,0;6.286,-1.2325,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;5.351,2.8507,0;6.2155,3.3533,0;5.5319,3.5342,0;7.2846,-1.7354,0;7.2875,-.7354,0;7.786,-1.2369,0;8.2292,1.1186,0;7.3631,1.6186,0;8.0461,1.8016,0;

Duplicates CHEMBL105373

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.sdf

Formula	C₁₅H₁₄N₂O₄S
MW	318.35
InChIKey	HJNBQCKDARYWOG-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	2.92
logP	2.473
PSA	90.82
MR	84.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.95448
PM7_Total_Energy_ev	-3759.83315
PM7_Electronic_Energy_ev	-26089.82385
PM7_Dipole_Debye	3.68844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	315.49
PM7_COSMO_Volue_cubic_ang	348.19
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	3.265875619152449
OPENEYE_Name	2-(3,4,5-trimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)n1sc2c(c1=O)cccn2
InChI	1/C15H14N2O4S/c1-19-11-7-9(8-12(20-2)13(11)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3
InChI_3D	1S/C15H14N2O4S/c1-19-11-7-9(8-12(20-2)13(11)21-3)17-15(18)10-5-4-6-16-14(10)22-17/h4-8H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,5,3,4,7,6,8,9,10,11,12,16,17,18,19,20,21,22/E:(1,2)(7,8)(11,12)(19,20)/rA:36nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3s4;s3;d4;d8s9;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;4.7832,1.3699,0;4.7834,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7884,1.3699,0;5.7886,-.3651,0;6.2962,.5025,0;1.736,1.0058,0;2.6938,-.3125,0;5.7832,3.102,0;7.286,-1.2354,0;7.7961,1.3686,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2858,2.2375,0;6.286,-1.2325,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4337,1.2545,0;5.351,2.8507,0;6.2155,3.3533,0;5.5319,3.5342,0;7.2846,-1.7354,0;7.2875,-.7354,0;7.786,-1.2369,0;8.2292,1.1186,0;7.3631,1.6186,0;8.0461,1.8016,0;
Duplicates	CHEMBL105373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105373.sdf