CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111774 (12859)

Formula C₁₁H₆ClNO₃S

MW 267.69

InChIKey WFEARJQUOMETHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.7543

PSA 64.64

MR 61.259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.61928

PM7_Total_Energy_ev -2946.48625

PM7_Electronic_Energy_ev -17331.54926

PM7_Dipole_Debye 5.67022

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.047

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 243.32

PM7_COSMO_Volue_cubic_ang 260.69

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 10.047

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 3.6565065856996237

OPENEYE_Name 7-chloro-[1,4]benzoxathiino[3,2-b]pyridine 10,10-dioxide

SMILES c1cc2c(nc1)S(=O)(=O)c3ccc(cc3O2)Cl

Canonical_SMILES Clc1ccc2c(c1)Oc1c(S2(=O)=O)nccc1

InChI 1/C11H6ClNO3S/c12-7-3-4-10-9(6-7)16-8-2-1-5-13-11(8)17(10,14)15/h1-6H

InChI_3D 1S/C11H6ClNO3S/c12-7-3-4-10-9(6-7)16-8-2-1-5-13-11(8)17(10,14)15/h1-6H

AuxInfo 1/0/N:1,2,4,3,6,5,10,7,8,9,11,17,12,13,14,15,16/E:(14,15)/CRV:17.6/rA:23nCCCCCCCCCCCNOOOSClHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;d6s11;;;s7s8;s9s11d13d14;s10;s1;s2;s3;s4;s5;s6;/rC:0,-1.0056,0;.8679,-1.5034,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7358,0,0;.8679,.5078,0;1.9555,1.2703,0;3.2428,1.2737,0;2.6038,-1.5045,0;2.6012,.5067,0;6.0813,-1.5062,0;-.4327,-1.2562,0;.8677,-2.0034,0;4.3406,1.0093,0;5.6486,.2525,0;4.3417,-2.0069,0;-.4337,.2487,0;

Duplicates CHEMBL111774

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.sdf

Formula	C₁₁H₆ClNO₃S
MW	267.69
InChIKey	WFEARJQUOMETHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.7543
PSA	64.64
MR	61.259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.61928
PM7_Total_Energy_ev	-2946.48625
PM7_Electronic_Energy_ev	-17331.54926
PM7_Dipole_Debye	5.67022
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.047
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	243.32
PM7_COSMO_Volue_cubic_ang	260.69
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	10.047
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	3.6565065856996237
OPENEYE_Name	7-chloro-[1,4]benzoxathiino[3,2-b]pyridine 10,10-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)c3ccc(cc3O2)Cl
Canonical_SMILES	Clc1ccc2c(c1)Oc1c(S2(=O)=O)nccc1
InChI	1/C11H6ClNO3S/c12-7-3-4-10-9(6-7)16-8-2-1-5-13-11(8)17(10,14)15/h1-6H
InChI_3D	1S/C11H6ClNO3S/c12-7-3-4-10-9(6-7)16-8-2-1-5-13-11(8)17(10,14)15/h1-6H
AuxInfo	1/0/N:1,2,4,3,6,5,10,7,8,9,11,17,12,13,14,15,16/E:(14,15)/CRV:17.6/rA:23nCCCCCCCCCCCNOOOSClHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;d6s11;;;s7s8;s9s11d13d14;s10;s1;s2;s3;s4;s5;s6;/rC:0,-1.0056,0;.8679,-1.5034,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;;1.7371,-1.0056,0;3.4738,-1.0059,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7358,0,0;.8679,.5078,0;1.9555,1.2703,0;3.2428,1.2737,0;2.6038,-1.5045,0;2.6012,.5067,0;6.0813,-1.5062,0;-.4327,-1.2562,0;.8677,-2.0034,0;4.3406,1.0093,0;5.6486,.2525,0;4.3417,-2.0069,0;-.4337,.2487,0;
Duplicates	CHEMBL111774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111774.sdf