CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199755 (2542748)

Formula C₁₇H₂₂N₂O₃S

MW 334.43

InChIKey YOBQJEJERBPNJT-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

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 3.26

logP 4.785

PSA 76.67

MR 92.3547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.99075

PM7_Total_Energy_ev -3819.99455

PM7_Electronic_Energy_ev -30848.05473

PM7_Dipole_Debye 7.30709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 333.13

PM7_COSMO_Volue_cubic_ang 410.68

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.4890454468612644

OPENEYE_Name 5-isopropyl-2-methoxy-4-methyl-~{N}-(3-methyl-2-pyridyl)benzenesulfonamide

SMILES c1cc(c(nc1)NS(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)Nc1ncccc1C)C(C)C

InChI 1/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19)

AuxInfo 1/1/N:14,15,12,13,16,1,2,5,3,4,17,6,7,8,9,10,11,18,19,20,21,22,23/E:(1,2)(20,21)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4s7;s3;s4d9;d6;s6;s7;;;;s8s14s15;d5s11;s11;;;s9s16;s10s19d20d21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.8675,.4975,0;;2.6129,5.5105,0;.8749,4.5104,0;-.8675,1.5027,0;.8675,.4975,0;1.7468,6.0105,0;.8779,5.5156,0;2.6099,4.5053,0;1.7409,4.0001,0;.8675,1.5027,0;1.7328,-.0038,0;1.752,7.7605,0;-1.1376,5.5334,0;-1.4976,6.9011,0;4.3419,4.5053,0;-.6338,6.3972,0;0,2.0104,0;1.735,2.0001,0;.738,3.0031,0;2.7379,2.9972,0;3.4759,4.0053,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;3.0462,5.7598,0;.4404,4.263,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.252,7.759,0;1.252,7.762,0;1.7535,8.2605,0;-.7057,5.2815,0;-1.5695,5.7853,0;-1.3895,5.1015,0;-1.7495,6.4691,0;-1.2457,7.333,0;-1.9295,7.153,0;4.0919,4.9383,0;4.5919,4.0723,0;4.775,4.7553,0;-.3819,6.8292,0;2.1673,1.7489,0;

Duplicates CHEMBL5199755

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.sdf

Formula	C₁₇H₂₂N₂O₃S
MW	334.43
InChIKey	YOBQJEJERBPNJT-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
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	3.26
logP	4.785
PSA	76.67
MR	92.3547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.99075
PM7_Total_Energy_ev	-3819.99455
PM7_Electronic_Energy_ev	-30848.05473
PM7_Dipole_Debye	7.30709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	333.13
PM7_COSMO_Volue_cubic_ang	410.68
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.4890454468612644
OPENEYE_Name	5-isopropyl-2-methoxy-4-methyl-~{N}-(3-methyl-2-pyridyl)benzenesulfonamide
SMILES	c1cc(c(nc1)NS(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)Nc1ncccc1C)C(C)C
InChI	1/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H22N2O3S/c1-11(2)14-10-16(15(22-5)9-13(14)4)23(20,21)19-17-12(3)7-6-8-18-17/h6-11H,1-5H3,(H,18,19)
AuxInfo	1/1/N:14,15,12,13,16,1,2,5,3,4,17,6,7,8,9,10,11,18,19,20,21,22,23/E:(1,2)(20,21)/F:m/E:m/CRV:23.6/rA:45nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4s7;s3;s4d9;d6;s6;s7;;;;s8s14s15;d5s11;s11;;;s9s16;s10s19d20d21;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.8675,.4975,0;;2.6129,5.5105,0;.8749,4.5104,0;-.8675,1.5027,0;.8675,.4975,0;1.7468,6.0105,0;.8779,5.5156,0;2.6099,4.5053,0;1.7409,4.0001,0;.8675,1.5027,0;1.7328,-.0038,0;1.752,7.7605,0;-1.1376,5.5334,0;-1.4976,6.9011,0;4.3419,4.5053,0;-.6338,6.3972,0;0,2.0104,0;1.735,2.0001,0;.738,3.0031,0;2.7379,2.9972,0;3.4759,4.0053,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;3.0462,5.7598,0;.4404,4.263,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.252,7.759,0;1.252,7.762,0;1.7535,8.2605,0;-.7057,5.2815,0;-1.5695,5.7853,0;-1.3895,5.1015,0;-1.7495,6.4691,0;-1.2457,7.333,0;-1.9295,7.153,0;4.0919,4.9383,0;4.5919,4.0723,0;4.775,4.7553,0;-.3819,6.8292,0;2.1673,1.7489,0;
Duplicates	CHEMBL5199755
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199755.sdf