CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187319 (2529220)

Formula C₉H₉NO₃S

MW 211.24

InChIKey NCANGQGXRDENRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.0245

PSA 90.82

MR 55.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.56706

PM7_Total_Energy_ev -2474.7954

PM7_Electronic_Energy_ev -13867.40573

PM7_Dipole_Debye 2.84883

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 213.37

PM7_COSMO_Volue_cubic_ang 225.42

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.9338197521097045

OPENEYE_Name 4-methoxy-7-methyl-1,3-benzothiazole-5,6-diol

SMILES c1nc2c(c(c(c(c2s1)C)O)O)OC

Canonical_SMILES COc1c(O)c(O)c(c2c1ncs2)C

InChI 1/C9H9NO3S/c1-4-6(11)7(12)8(13-2)5-9(4)14-3-10-5/h3,11-12H,1-2H3

InChI_3D 1S/C9H9NO3S/c1-4-6(11)7(12)8(13-2)5-9(4)14-3-10-5/h3,11-12H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,6,5,7,10,11,12,13,14/rA:23nCCCCCCCCCNOOOSHHHHHHHHH/rB:;;d2;s3;s4d5;s2d3;s2;;d1s3;s4;s6;s5s9;s1s7;s1;s8;s8;s8;s9;s9;s9;s11;s12;/rC:3.2858,.5023,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;;1.736,1.0058,0;.868,2.5138,0;1.7332,-1.9983,0;2.6938,-.3125,0;-.8675,1.5032,0;-.8653,-.5013,0;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;.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;-1.2998,1.252,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.sdf

Formula	C₉H₉NO₃S
MW	211.24
InChIKey	NCANGQGXRDENRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.0245
PSA	90.82
MR	55.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.56706
PM7_Total_Energy_ev	-2474.7954
PM7_Electronic_Energy_ev	-13867.40573
PM7_Dipole_Debye	2.84883
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	213.37
PM7_COSMO_Volue_cubic_ang	225.42
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.9338197521097045
OPENEYE_Name	4-methoxy-7-methyl-1,3-benzothiazole-5,6-diol
SMILES	c1nc2c(c(c(c(c2s1)C)O)O)OC
Canonical_SMILES	COc1c(O)c(O)c(c2c1ncs2)C
InChI	1/C9H9NO3S/c1-4-6(11)7(12)8(13-2)5-9(4)14-3-10-5/h3,11-12H,1-2H3
InChI_3D	1S/C9H9NO3S/c1-4-6(11)7(12)8(13-2)5-9(4)14-3-10-5/h3,11-12H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,6,5,7,10,11,12,13,14/rA:23nCCCCCCCCCNOOOSHHHHHHHHH/rB:;;d2;s3;s4d5;s2d3;s2;;d1s3;s4;s6;s5s9;s1s7;s1;s8;s8;s8;s9;s9;s9;s11;s12;/rC:3.2858,.5023,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;.868,-.4978,0;;1.736,1.0058,0;.868,2.5138,0;1.7332,-1.9983,0;2.6938,-.3125,0;-.8675,1.5032,0;-.8653,-.5013,0;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;.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;-1.2998,1.252,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187319.sdf