CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107448 (7947)

Formula C₂₃H₂₃N₃O₂S

MW 405.51

InChIKey LHPAXWWCMDLRQP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 6.7368

PSA 79.47

MR 121.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.04902

PM7_Total_Energy_ev -4460.62329

PM7_Electronic_Energy_ev -37653.24763

PM7_Dipole_Debye 6.31691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 414.02

PM7_COSMO_Volue_cubic_ang 480.64

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 3.7381965660377356

OPENEYE_Name ~{N}-[4-[(3,5-dimethylacridin-9-yl)amino]phenyl]ethanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CC)C

Canonical_SMILES CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)C

InChI 1/C23H23N3O2S/c1-4-29(27,28)26-18-11-9-17(10-12-18)24-23-19-13-8-15(2)14-21(19)25-22-16(3)6-5-7-20(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O2S/c1-4-29(27,28)26-18-11-9-17(10-12-18)24-23-19-13-8-15(2)14-21(19)25-22-16(3)6-5-7-20(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:22,20,21,23,1,4,2,5,6,7,8,9,3,10,13,14,17,18,12,11,15,16,19,25,24,26,27,28,29/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;s5d10;d4;s10s12;d11s14;s6d7;s8d9;s11d12;s13;s14;;s22;d15s16;s17s19;s18;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.7294,3.7544,0;.8659,2.2495,0;.8575,4.2547,0;-.006,2.7498,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.7292,2.7544,0;-.0146,3.7549,0;2.6012,.5067,0;6.0813,-1.5062,0;.8676,-2.5033,0;-.8899,7.2526,0;-.8873,6.2526,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-1.8846,5.2499,0;.1154,5.2553,0;-.8846,5.2526,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;2.1621,4.0049,0;.868,1.7495,0;.8577,4.7547,0;-.4376,2.4974,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;-.3899,7.2539,0;-1.3899,7.2513,0;-.8913,7.7526,0;-1.3873,6.2513,0;-.3873,6.2539,0;3.0289,2.5078,0;-1.3143,4.0015,0;

Duplicates CHEMBL107448

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.sdf

Formula	C₂₃H₂₃N₃O₂S
MW	405.51
InChIKey	LHPAXWWCMDLRQP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	6.7368
PSA	79.47
MR	121.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.04902
PM7_Total_Energy_ev	-4460.62329
PM7_Electronic_Energy_ev	-37653.24763
PM7_Dipole_Debye	6.31691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	414.02
PM7_COSMO_Volue_cubic_ang	480.64
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	3.7381965660377356
OPENEYE_Name	~{N}-[4-[(3,5-dimethylacridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CC)C
Canonical_SMILES	CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)C
InChI	1/C23H23N3O2S/c1-4-29(27,28)26-18-11-9-17(10-12-18)24-23-19-13-8-15(2)14-21(19)25-22-16(3)6-5-7-20(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O2S/c1-4-29(27,28)26-18-11-9-17(10-12-18)24-23-19-13-8-15(2)14-21(19)25-22-16(3)6-5-7-20(22)23/h5-14,26H,4H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:22,20,21,23,1,4,2,5,6,7,8,9,3,10,13,14,17,18,12,11,15,16,19,25,24,26,27,28,29/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;s5d10;d4;s10s12;d11s14;s6d7;s8d9;s11d12;s13;s14;;s22;d15s16;s17s19;s18;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.7294,3.7544,0;.8659,2.2495,0;.8575,4.2547,0;-.006,2.7498,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.7292,2.7544,0;-.0146,3.7549,0;2.6012,.5067,0;6.0813,-1.5062,0;.8676,-2.5033,0;-.8899,7.2526,0;-.8873,6.2526,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-1.8846,5.2499,0;.1154,5.2553,0;-.8846,5.2526,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;2.1621,4.0049,0;.868,1.7495,0;.8577,4.7547,0;-.4376,2.4974,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;-.3899,7.2539,0;-1.3899,7.2513,0;-.8913,7.7526,0;-1.3873,6.2513,0;-.3873,6.2539,0;3.0289,2.5078,0;-1.3143,4.0015,0;
Duplicates	CHEMBL107448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107448.sdf