CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195958 (2538706)

Formula C₁₀H₁₁NO₄S

MW 241.26

InChIKey SZPQLEOTLXZLHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.5168

PSA 111.05

MR 61.2518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.4528

PM7_Total_Energy_ev -2919.92669

PM7_Electronic_Energy_ev -17262.6599

PM7_Dipole_Debye 3.76147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 242.31

PM7_COSMO_Volue_cubic_ang 256.33

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.909594173982442

OPENEYE_Name 2-(hydroxymethyl)-4-methoxy-7-methyl-1,3-benzothiazole-5,6-diol

SMILES c1(c(c(c(c2c1sc(n2)CO)OC)O)O)C

Canonical_SMILES OCc1nc2c(s1)c(C)c(c(c2OC)O)O

InChI 1/C10H11NO4S/c1-4-7(13)8(14)9(15-2)6-10(4)16-5(3-12)11-6/h12-14H,3H2,1-2H3

InChI_3D 1S/C10H11NO4S/c1-4-7(13)8(14)9(15-2)6-10(4)16-5(3-12)11-6/h12-14H,3H2,1-2H3

AuxInfo 1/0/N:8,9,10,1,7,2,3,5,4,6,11,14,12,13,15,16/rA:27nCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s1;;s7;s2d7;s3;s5;s10;s4s9;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;/rC:.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;1.7332,-1.9983,0;4.2858,.5024,0;2.6938,-.3125,0;-.8675,1.5032,0;-.8653,-.5013,0;5.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;4.2858,1.0024,0;4.2858,.0024,0;-1.2998,1.252,0;-1.2987,-.2519,0;5.5358,.9354,0;

Duplicates CHEMBL5195958

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.sdf

Formula	C₁₀H₁₁NO₄S
MW	241.26
InChIKey	SZPQLEOTLXZLHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.5168
PSA	111.05
MR	61.2518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.4528
PM7_Total_Energy_ev	-2919.92669
PM7_Electronic_Energy_ev	-17262.6599
PM7_Dipole_Debye	3.76147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	242.31
PM7_COSMO_Volue_cubic_ang	256.33
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.909594173982442
OPENEYE_Name	2-(hydroxymethyl)-4-methoxy-7-methyl-1,3-benzothiazole-5,6-diol
SMILES	c1(c(c(c(c2c1sc(n2)CO)OC)O)O)C
Canonical_SMILES	OCc1nc2c(s1)c(C)c(c(c2OC)O)O
InChI	1/C10H11NO4S/c1-4-7(13)8(14)9(15-2)6-10(4)16-5(3-12)11-6/h12-14H,3H2,1-2H3
InChI_3D	1S/C10H11NO4S/c1-4-7(13)8(14)9(15-2)6-10(4)16-5(3-12)11-6/h12-14H,3H2,1-2H3
AuxInfo	1/0/N:8,9,10,1,7,2,3,5,4,6,11,14,12,13,15,16/rA:27nCCCCCCCCCCNOOOOSHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;s1;;s7;s2d7;s3;s5;s10;s4s9;s6s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s14;/rC:.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;1.7332,-1.9983,0;4.2858,.5024,0;2.6938,-.3125,0;-.8675,1.5032,0;-.8653,-.5013,0;5.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.1661,-2.2485,0;4.2858,1.0024,0;4.2858,.0024,0;-1.2998,1.252,0;-1.2987,-.2519,0;5.5358,.9354,0;
Duplicates	CHEMBL5195958
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195958.sdf