CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102810 (2923)

Formula C₁₄H₁₃N₃O₄S

MW 319.33

InChIKey BXEWKMIHXSBUJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 1.868

PSA 103.71

MR 82.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.70033

PM7_Total_Energy_ev -3809.5298

PM7_Electronic_Energy_ev -25543.05346

PM7_Dipole_Debye 4.29843

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 318.04

PM7_COSMO_Volue_cubic_ang 343.78

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 3.2954923009877977

OPENEYE_Name 5,7-dimethoxy-2-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-3-one

SMILES c1cc(ccc1n2c(=O)c3c(s2)c(nc(n3)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)n1sc2c(c1=O)nc(nc2OC)OC

InChI 1/C14H13N3O4S/c1-19-9-6-4-8(5-7-9)17-13(18)10-11(22-17)12(20-2)16-14(15-10)21-3/h4-7H,1-3H3

InChI_3D 1S/C14H13N3O4S/c1-19-9-6-4-8(5-7-9)17-13(18)10-11(22-17)12(20-2)16-14(15-10)21-3/h4-7H,1-3H3

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,8,7,9,11,10,15,16,17,18,19,20,21,22/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;;s8d10;d9s10;s5s11;d11;s6s12;s9s13;s10s14;s7s17;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;2.6938,-.3125,0;7.7961,1.3686,0;.002,3.0138,0;-1.732,-.0025,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2962,.5025,0;.868,2.5138,0;-.8653,-.5013,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;7.3631,1.6186,0;8.2292,1.1186,0;8.0461,1.8016,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;

Duplicates CHEMBL102810

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.sdf

Formula	C₁₄H₁₃N₃O₄S
MW	319.33
InChIKey	BXEWKMIHXSBUJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	1.868
PSA	103.71
MR	82.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.70033
PM7_Total_Energy_ev	-3809.5298
PM7_Electronic_Energy_ev	-25543.05346
PM7_Dipole_Debye	4.29843
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	318.04
PM7_COSMO_Volue_cubic_ang	343.78
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	3.2954923009877977
OPENEYE_Name	5,7-dimethoxy-2-(4-methoxyphenyl)isothiazolo[4,5-d]pyrimidin-3-one
SMILES	c1cc(ccc1n2c(=O)c3c(s2)c(nc(n3)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)n1sc2c(c1=O)nc(nc2OC)OC
InChI	1/C14H13N3O4S/c1-19-9-6-4-8(5-7-9)17-13(18)10-11(22-17)12(20-2)16-14(15-10)21-3/h4-7H,1-3H3
InChI_3D	1S/C14H13N3O4S/c1-19-9-6-4-8(5-7-9)17-13(18)10-11(22-17)12(20-2)16-14(15-10)21-3/h4-7H,1-3H3
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,8,7,9,11,10,15,16,17,18,19,20,21,22/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;;;;s8d10;d9s10;s5s11;d11;s6s12;s9s13;s10s14;s7s17;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;2.6938,-.3125,0;7.7961,1.3686,0;.002,3.0138,0;-1.732,-.0025,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2962,.5025,0;.868,2.5138,0;-.8653,-.5013,0;2.6938,1.3169,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;7.3631,1.6186,0;8.2292,1.1186,0;8.0461,1.8016,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;
Duplicates	CHEMBL102810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102810.sdf