CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199502 (2542474)

Formula C₁₁H₁₃NO₂S

MW 223.29

InChIKey WAYIQFWPSSDARF-XWKXFZRBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 4

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 1.96

logP 2.6576

PSA 63.63

MR 64.5957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.39006

PM7_Total_Energy_ev -2480.60167

PM7_Electronic_Energy_ev -14486.81154

PM7_Dipole_Debye 5.05411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 249.82

PM7_COSMO_Volue_cubic_ang 258.91

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.674340278661407

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

SMILES c1cc(cc2c1NC(=O)CS2)OCCC

Canonical_SMILES CCCOc1ccc2c(c1)SCC(=O)N2

InChI 1/C11H13NO2S/c1-2-5-14-8-3-4-9-10(6-8)15-7-11(13)12-9/h3-4,6H,2,5,7H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO2S/c1-2-5-14-8-3-4-9-10(6-8)15-7-11(13)12-9/h3-4,6H,2,5,7H2,1H3,(H,12,13)

AuxInfo 1/1/N:9,10,2,1,11,3,8,5,4,6,7,12,13,14,15/F:m/rA:28nCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s9;s10;s4s7;d7;s5s11;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/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;-.8763,4.503,0;-.8734,3.503,0;-.8704,2.5031,0;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;-.3763,4.5045,0;-1.3763,4.5016,0;-.8778,5.003,0;-1.3734,3.5016,0;-.3734,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.6038,-.9989,0;

Duplicates CHEMBL5199502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.sdf

Formula	C₁₁H₁₃NO₂S
MW	223.29
InChIKey	WAYIQFWPSSDARF-XWKXFZRBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	4
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	1.96
logP	2.6576
PSA	63.63
MR	64.5957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.39006
PM7_Total_Energy_ev	-2480.60167
PM7_Electronic_Energy_ev	-14486.81154
PM7_Dipole_Debye	5.05411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	249.82
PM7_COSMO_Volue_cubic_ang	258.91
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.674340278661407
OPENEYE_Name	7-propoxy-4~{H}-1,4-benzothiazin-3-one
SMILES	c1cc(cc2c1NC(=O)CS2)OCCC
Canonical_SMILES	CCCOc1ccc2c(c1)SCC(=O)N2
InChI	1/C11H13NO2S/c1-2-5-14-8-3-4-9-10(6-8)15-7-11(13)12-9/h3-4,6H,2,5,7H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO2S/c1-2-5-14-8-3-4-9-10(6-8)15-7-11(13)12-9/h3-4,6H,2,5,7H2,1H3,(H,12,13)
AuxInfo	1/1/N:9,10,2,1,11,3,8,5,4,6,7,12,13,14,15/F:m/rA:28nCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s7;;s9;s10;s4s7;d7;s5s11;s6s8;s1;s2;s3;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/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;-.8763,4.503,0;-.8734,3.503,0;-.8704,2.5031,0;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;-.3763,4.5045,0;-1.3763,4.5016,0;-.8778,5.003,0;-1.3734,3.5016,0;-.3734,3.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;2.6038,-.9989,0;
Duplicates	CHEMBL5199502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199502.sdf