CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199736 (2542731)

Formula C₁₅H₁₁ClN₂O₃S

MW 334.78

InChIKey MQOVMCJNPVEPGP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.9496

PSA 80.58

MR 84.0627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.24968

PM7_Total_Energy_ev -3690.33051

PM7_Electronic_Energy_ev -25035.28179

PM7_Dipole_Debye 2.27536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 310.68

PM7_COSMO_Volue_cubic_ang 360.19

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.258923051116262

OPENEYE_Name 4-chloro-~{N}-(4-isoxazol-4-ylphenyl)benzenesulfonamide

SMILES c1cc(ccc1c2cnoc2)NS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1conc1

InChI 1/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H

InChI_3D 1S/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,9,10,11,12,15,13,14,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;d9;s13;;;s10s16;s14s17d18d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.9974,-5.7787,0;-2.5833,-6.4823,0;-.5897,-6.6975,0;-2.1756,-7.4011,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-1.9921,-5.6757,0;-1.1768,-7.5134,0;1.3133,.9518,0;-2.8031,-3.8476,0;-3.3117,-5.1672,0;-1.4835,-4.3561,0;.5008,1.5426,0;-2.3976,-4.7616,0;-.7712,-8.4275,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7035,-5.3741,0;-3.0804,-6.4286,0;-.0924,-6.749,0;-2.4712,-7.8044,0;1.2949,-.4049,0;-.7821,1.1061,0;-3.3003,-3.7947,0;

Duplicates CHEMBL5199736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.sdf

Formula	C₁₅H₁₁ClN₂O₃S
MW	334.78
InChIKey	MQOVMCJNPVEPGP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.9496
PSA	80.58
MR	84.0627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.24968
PM7_Total_Energy_ev	-3690.33051
PM7_Electronic_Energy_ev	-25035.28179
PM7_Dipole_Debye	2.27536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	310.68
PM7_COSMO_Volue_cubic_ang	360.19
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.258923051116262
OPENEYE_Name	4-chloro-~{N}-(4-isoxazol-4-ylphenyl)benzenesulfonamide
SMILES	c1cc(ccc1c2cnoc2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1conc1
InChI	1/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H
InChI_3D	1S/C15H11ClN2O3S/c16-13-3-7-15(8-4-13)22(19,20)18-14-5-1-11(2-6-14)12-9-17-21-10-12/h1-10,18H
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,9,10,11,12,15,13,14,22,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:22.6/rA:33nCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;d9;s13;;;s10s16;s14s17d18d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;/rC:-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.9974,-5.7787,0;-2.5833,-6.4823,0;-.5897,-6.6975,0;-2.1756,-7.4011,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;-1.9921,-5.6757,0;-1.1768,-7.5134,0;1.3133,.9518,0;-2.8031,-3.8476,0;-3.3117,-5.1672,0;-1.4835,-4.3561,0;.5008,1.5426,0;-2.3976,-4.7616,0;-.7712,-8.4275,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7035,-5.3741,0;-3.0804,-6.4286,0;-.0924,-6.749,0;-2.4712,-7.8044,0;1.2949,-.4049,0;-.7821,1.1061,0;-3.3003,-3.7947,0;
Duplicates	CHEMBL5199736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199736.sdf