CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185808 (2527609)

Formula C₁₃H₉NO₂S

MW 243.28

InChIKey DUBUVKSCWGSYGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.7578

PSA 70.47

MR 69.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.38208

PM7_Total_Energy_ev -2671.0589

PM7_Electronic_Energy_ev -16237.44149

PM7_Dipole_Debye 3.11963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 245.99

PM7_COSMO_Volue_cubic_ang 265.29

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.7614259108210986

OPENEYE_Name 2-(2-hydroxyphenyl)-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)c(=O)n(s2)c3ccccc3O

Canonical_SMILES Oc1ccccc1n1sc2c(c1=O)cccc2

InChI 1/C13H9NO2S/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H

InChI_3D 1S/C13H9NO2S/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17/rA:26nCCCCCCCCCCCCCNOOSHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10s13;d13;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;5.7858,1.3744,0;6.2909,.5113,0;0,1.0058,0;.868,-.4979,0;4.7858,1.3743,0;5.791,-.3607,0;.868,1.5137,0;1.736,-.0013,0;4.2858,.5023,0;4.7859,-.3697,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;4.2885,-1.2372,0;2.6938,1.3168,0;-.4327,-.2506,0;6.0345,1.8082,0;6.7909,.5135,0;-.4337,1.2545,0;.8677,-.9979,0;4.5351,1.8069,0;6.0435,-.7922,0;.868,2.0137,0;4.5398,-1.6695,0;

Duplicates CHEMBL5185808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.sdf

Formula	C₁₃H₉NO₂S
MW	243.28
InChIKey	DUBUVKSCWGSYGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.7578
PSA	70.47
MR	69.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.38208
PM7_Total_Energy_ev	-2671.0589
PM7_Electronic_Energy_ev	-16237.44149
PM7_Dipole_Debye	3.11963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	245.99
PM7_COSMO_Volue_cubic_ang	265.29
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.7614259108210986
OPENEYE_Name	2-(2-hydroxyphenyl)-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)c(=O)n(s2)c3ccccc3O
Canonical_SMILES	Oc1ccccc1n1sc2c(c1=O)cccc2
InChI	1/C13H9NO2S/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H
InChI_3D	1S/C13H9NO2S/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17/rA:26nCCCCCCCCCCCCCNOOSHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10s13;d13;s11;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:;5.7858,1.3744,0;6.2909,.5113,0;0,1.0058,0;.868,-.4979,0;4.7858,1.3743,0;5.791,-.3607,0;.868,1.5137,0;1.736,-.0013,0;4.2858,.5023,0;4.7859,-.3697,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;4.2885,-1.2372,0;2.6938,1.3168,0;-.4327,-.2506,0;6.0345,1.8082,0;6.7909,.5135,0;-.4337,1.2545,0;.8677,-.9979,0;4.5351,1.8069,0;6.0435,-.7922,0;.868,2.0137,0;4.5398,-1.6695,0;
Duplicates	CHEMBL5185808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185808.sdf