CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103878_t1 (3996)

Formula C₈H₇NO₂S

MW 181.21

InChIKey NMPYQLRSABFZAG-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.5982

PSA 70.33

MR 48.9377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.65836

PM7_Total_Energy_ev -2030.66366

PM7_Electronic_Energy_ev -10138.54789

PM7_Dipole_Debye 4.16682

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 194.58

PM7_COSMO_Volue_cubic_ang 197.29

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.9815614816218265

OPENEYE_Name 6-methoxy-3~{H}-1,3-benzothiazol-2-one

SMILES c1cc(cc2c1[nH]c(=O)s2)OC

Canonical_SMILES COc1ccc2c(c1)sc(=O)[nH]2

InChI 1/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)

AuxInfo 1/1/N:8,2,1,3,5,4,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCNOOSHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;s5s8;s6s7;s1;s2;s3;s8;s8;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;2.8483,-.788,0;

Duplicates CHEMBL103878_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.sdf

Formula	C₈H₇NO₂S
MW	181.21
InChIKey	NMPYQLRSABFZAG-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.5982
PSA	70.33
MR	48.9377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.65836
PM7_Total_Energy_ev	-2030.66366
PM7_Electronic_Energy_ev	-10138.54789
PM7_Dipole_Debye	4.16682
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	194.58
PM7_COSMO_Volue_cubic_ang	197.29
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.9815614816218265
OPENEYE_Name	6-methoxy-3~{H}-1,3-benzothiazol-2-one
SMILES	c1cc(cc2c1[nH]c(=O)s2)OC
Canonical_SMILES	COc1ccc2c(c1)sc(=O)[nH]2
InChI	1/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H7NO2S/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
AuxInfo	1/1/N:8,2,1,3,5,4,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCNOOSHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;s4s7;d7;s5s8;s6s7;s1;s2;s3;s8;s8;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.732,1.0007,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;2.8483,-.788,0;
Duplicates	CHEMBL103878_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103878_t1.sdf