CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188635 (2530626)

Formula C₂₃H₂₂N₂O₃S

MW 406.5

InChIKey DWLAAJKNNUXQMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

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 3.96

logP 5.5906

PSA 74.86

MR 118.959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.34611

PM7_Total_Energy_ev -4557.18449

PM7_Electronic_Energy_ev -39885.4625

PM7_Dipole_Debye 7.97093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 375.88

PM7_COSMO_Volue_cubic_ang 484.76

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.779510420335799

OPENEYE_Name 1-acetyl-~{N}-[3-(o-tolyl)phenyl]indoline-5-sulfonamide

SMILES c1ccc(c(c1)c2cccc(c2)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C)C

Canonical_SMILES CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1ccccc1C

InChI 1/C23H22N2O3S/c1-16-6-3-4-9-22(16)18-7-5-8-20(14-18)24-29(27,28)21-10-11-23-19(15-21)12-13-25(23)17(2)26/h3-11,14-15,24H,12-13H2,1-2H3

InChI_3D 1S/C23H22N2O3S/c1-16-6-3-4-9-22(16)18-7-5-8-20(14-18)24-29(27,28)21-10-11-23-19(15-21)12-13-25(23)17(2)26/h3-11,14-15,24H,12-13H2,1-2H3

AuxInfo 1/0/N:22,23,2,1,3,6,5,8,4,9,7,20,21,10,11,15,19,12,14,17,18,13,16,25,24,26,27,28,29/E:(27,28)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;;;s5d10;d4s12;s11;d6s13;s7d14;d8s10;s9d11;;s14;s20;s15;s19;s16s19s21;s17;d19;;;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:-4.3575,4.2502,0;-3.4958,4.7578,0;-4.3413,-.5011,0;-4.3545,3.2502,0;-4.3399,.4989,0;-2.6224,4.2603,0;.868,1.5138,0;-3.4701,-1.0024,0;0,1.0058,0;-2.6047,.5014,0;.868,-.4978,0;-3.476,1.0027,0;-3.4811,2.7527,0;1.736,-.0012,0;-2.6106,3.2552,0;1.736,1.0058,0;-2.5974,-.5038,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-1.7416,2.7603,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;-4.7919,4.4977,0;-3.4995,5.2578,0;-4.7743,-.7511,0;-4.7864,2.9983,0;-4.7732,.7483,0;-2.1916,4.5141,0;.868,2.0138,0;-3.4708,-1.5024,0;-.4337,1.2545,0;-2.1728,.7533,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4942,3.1948,0;-1.9891,2.3258,0;-1.3071,2.5128,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.7299,-1.5025,0;

Duplicates CHEMBL5188635

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.sdf

Formula	C₂₃H₂₂N₂O₃S
MW	406.5
InChIKey	DWLAAJKNNUXQMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
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	3.96
logP	5.5906
PSA	74.86
MR	118.959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.34611
PM7_Total_Energy_ev	-4557.18449
PM7_Electronic_Energy_ev	-39885.4625
PM7_Dipole_Debye	7.97093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	375.88
PM7_COSMO_Volue_cubic_ang	484.76
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.779510420335799
OPENEYE_Name	1-acetyl-~{N}-[3-(o-tolyl)phenyl]indoline-5-sulfonamide
SMILES	c1ccc(c(c1)c2cccc(c2)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C)C
Canonical_SMILES	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1ccccc1C
InChI	1/C23H22N2O3S/c1-16-6-3-4-9-22(16)18-7-5-8-20(14-18)24-29(27,28)21-10-11-23-19(15-21)12-13-25(23)17(2)26/h3-11,14-15,24H,12-13H2,1-2H3
InChI_3D	1S/C23H22N2O3S/c1-16-6-3-4-9-22(16)18-7-5-8-20(14-18)24-29(27,28)21-10-11-23-19(15-21)12-13-25(23)17(2)26/h3-11,14-15,24H,12-13H2,1-2H3
AuxInfo	1/0/N:22,23,2,1,3,6,5,8,4,9,7,20,21,10,11,15,19,12,14,17,18,13,16,25,24,26,27,28,29/E:(27,28)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;d7;;;s5d10;d4s12;s11;d6s13;s7d14;d8s10;s9d11;;s14;s20;s15;s19;s16s19s21;s17;d19;;;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:-4.3575,4.2502,0;-3.4958,4.7578,0;-4.3413,-.5011,0;-4.3545,3.2502,0;-4.3399,.4989,0;-2.6224,4.2603,0;.868,1.5138,0;-3.4701,-1.0024,0;0,1.0058,0;-2.6047,.5014,0;.868,-.4978,0;-3.476,1.0027,0;-3.4811,2.7527,0;1.736,-.0012,0;-2.6106,3.2552,0;1.736,1.0058,0;-2.5974,-.5038,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-1.7416,2.7603,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;-4.7919,4.4977,0;-3.4995,5.2578,0;-4.7743,-.7511,0;-4.7864,2.9983,0;-4.7732,.7483,0;-2.1916,4.5141,0;.868,2.0138,0;-3.4708,-1.5024,0;-.4337,1.2545,0;-2.1728,.7533,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-1.4942,3.1948,0;-1.9891,2.3258,0;-1.3071,2.5128,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL5188635
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188635.sdf