CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103879 (3997)

Formula C₉H₉NO₂S

MW 195.24

InChIKey ZITGVVWIRFDIBZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

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 1.07

logP 1.8774

PSA 63.63

MR 54.9817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.1969

PM7_Total_Energy_ev -2180.59129

PM7_Electronic_Energy_ev -11654.04701

PM7_Dipole_Debye 4.70994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 209.39

PM7_COSMO_Volue_cubic_ang 216.48

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.7101451253659157

OPENEYE_Name 7-methoxy-4~{H}-1,4-benzothiazin-3-one

SMILES c1cc(cc2c1NC(=O)CS2)OC

Canonical_SMILES COc1ccc2c(c1)SCC(=O)N2

InChI 1/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)

AuxInfo 1/1/N:9,2,1,3,8,5,4,6,7,10,11,12,13/F:m/rA:22nCCCCCCCCCNOOSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s4s7;d7;s5s9;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;2.6038,-.9989,0;

Duplicates CHEMBL103879

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.sdf

Formula	C₉H₉NO₂S
MW	195.24
InChIKey	ZITGVVWIRFDIBZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
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	1.07
logP	1.8774
PSA	63.63
MR	54.9817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.1969
PM7_Total_Energy_ev	-2180.59129
PM7_Electronic_Energy_ev	-11654.04701
PM7_Dipole_Debye	4.70994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	209.39
PM7_COSMO_Volue_cubic_ang	216.48
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.7101451253659157
OPENEYE_Name	7-methoxy-4~{H}-1,4-benzothiazin-3-one
SMILES	c1cc(cc2c1NC(=O)CS2)OC
Canonical_SMILES	COc1ccc2c(c1)SCC(=O)N2
InChI	1/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H9NO2S/c1-12-6-2-3-7-8(4-6)13-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
AuxInfo	1/1/N:9,2,1,3,8,5,4,6,7,10,11,12,13/F:m/rA:22nCCCCCCCCCNOOSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s4s7;d7;s5s9;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;/rC:.8679,-.4977,0;;.8679,1.5135,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;-1.732,1.0005,0;2.6038,-.4989,0;4.3408,-.4978,0;-.8675,1.5031,0;2.6012,1.5123,0;.8677,-.9977,0;-.4326,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.1643,.7492,0;2.6038,-.9989,0;
Duplicates	CHEMBL103879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103879.sdf