CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108852 (9476)

Formula C₁₁H₉N₃O₃S

MW 263.27

InChIKey ABIIOMYIWMWZOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.704

PSA 80.65

MR 66.1885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.60171

PM7_Total_Energy_ev -3092.50305

PM7_Electronic_Energy_ev -19540.70858

PM7_Dipole_Debye 6.85715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 250.08

PM7_COSMO_Volue_cubic_ang 277.26

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 3.839125142027522

OPENEYE_Name 2-(imidazol-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)Cn3ccnc3

Canonical_SMILES O=C1c2ccccc2S(=O)(=O)N1Cn1cncc1

InChI 1/C11H9N3O3S/c15-11-9-3-1-2-4-10(9)18(16,17)14(11)8-13-6-5-12-7-13/h1-7H,8H2

InChI_3D 1S/C11H9N3O3S/c15-11-9-3-1-2-4-10(9)18(16,17)14(11)8-13-6-5-12-7-13/h1-7H,8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,11,8,9,10,12,13,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:27nCCCCCCCCCCCNNNOOOSHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s8;;s5d7;s6s7s11;s10s11;d10;;;s9s14d16d17;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.8277,-.0007,0;5.8753,-.3058,0;5.8777,1.3138,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;6.8291,1.0007,0;5.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.2313,-.2957,0;5.7203,-.7811,0;5.7245,1.7898,0;4.2858,.0023,0;4.2858,1.0023,0;

Duplicates CHEMBL108852

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.sdf

Formula	C₁₁H₉N₃O₃S
MW	263.27
InChIKey	ABIIOMYIWMWZOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.704
PSA	80.65
MR	66.1885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.60171
PM7_Total_Energy_ev	-3092.50305
PM7_Electronic_Energy_ev	-19540.70858
PM7_Dipole_Debye	6.85715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	250.08
PM7_COSMO_Volue_cubic_ang	277.26
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	3.839125142027522
OPENEYE_Name	2-(imidazol-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)Cn3ccnc3
Canonical_SMILES	O=C1c2ccccc2S(=O)(=O)N1Cn1cncc1
InChI	1/C11H9N3O3S/c15-11-9-3-1-2-4-10(9)18(16,17)14(11)8-13-6-5-12-7-13/h1-7H,8H2
InChI_3D	1S/C11H9N3O3S/c15-11-9-3-1-2-4-10(9)18(16,17)14(11)8-13-6-5-12-7-13/h1-7H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,11,8,9,10,12,13,14,15,16,17,18/E:(16,17)/CRV:18.6/rA:27nCCCCCCCCCCCNNNOOOSHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s8;;s5d7;s6s7s11;s10s11;d10;;;s9s14d16d17;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.8277,-.0007,0;5.8753,-.3058,0;5.8777,1.3138,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;6.8291,1.0007,0;5.2858,.5023,0;3.2858,.5022,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;7.2313,-.2957,0;5.7203,-.7811,0;5.7245,1.7898,0;4.2858,.0023,0;4.2858,1.0023,0;
Duplicates	CHEMBL108852
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108852.sdf