CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108113 (8679)

Formula C₂₁H₁₉N₃O₂S

MW 377.46

InChIKey SIBJNHNFKSPWEO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

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 3.45

logP 6.0383

PSA 79.47

MR 112.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.3546

PM7_Total_Energy_ev -4160.57831

PM7_Electronic_Energy_ev -34563.93973

PM7_Dipole_Debye 7.69423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 367.12

PM7_COSMO_Volue_cubic_ang 442.72

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 6.664

PM7_Global_Hardness_ev 3.332

PM7_Global_Softness_ev 0.30012004801920766

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.833

PM7_Electrophilicity_ev 3.675360294117647

OPENEYE_Name ~{N}-[3-(acridin-9-ylamino)-4-methyl-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(ccc4C)NS(=O)(=O)C

Canonical_SMILES Cc1ccc(cc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI 1/C21H19N3O2S/c1-14-11-12-15(24-27(2,25)26)13-20(14)23-21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N3O2S/c1-14-11-12-15(24-27(2,25)26)13-20(14)23-21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-13,24H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,22,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7;d8s12;s9s13;s10d11;s11d14;s12d13;s14;;s15d16;s18s19;s17;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6651,4.1282,0;.2065,2.6279,0;1.7358,0,0;3.4735,.0022,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6653,3.1282,0;1.0786,3.1276,0;2.6012,.5067,0;1.9332,4.6376,0;-3.264,3.625,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5307,2.6271,0;-2.8963,2.2594,0;-1.8984,3.9927,0;-2.3974,3.126,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0988,4.377,0;.2064,2.1279,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-3.0145,4.0583,0;-3.5135,3.1917,0;-3.6973,3.8744,0;3.0289,2.5078,0;-1.5301,2.1271,0;

Duplicates CHEMBL108113

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.sdf

Formula	C₂₁H₁₉N₃O₂S
MW	377.46
InChIKey	SIBJNHNFKSPWEO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
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	3.45
logP	6.0383
PSA	79.47
MR	112.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.3546
PM7_Total_Energy_ev	-4160.57831
PM7_Electronic_Energy_ev	-34563.93973
PM7_Dipole_Debye	7.69423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	367.12
PM7_COSMO_Volue_cubic_ang	442.72
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	6.664
PM7_Global_Hardness_ev	3.332
PM7_Global_Softness_ev	0.30012004801920766
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.833
PM7_Electrophilicity_ev	3.675360294117647
OPENEYE_Name	~{N}-[3-(acridin-9-ylamino)-4-methyl-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(ccc4C)NS(=O)(=O)C
Canonical_SMILES	Cc1ccc(cc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
InChI	1/C21H19N3O2S/c1-14-11-12-15(24-27(2,25)26)13-20(14)23-21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N3O2S/c1-14-11-12-15(24-27(2,25)26)13-20(14)23-21-16-7-3-5-9-18(16)22-19-10-6-4-8-17(19)21/h3-13,24H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,22,23,24,25,26,27/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7;d8s12;s9s13;s10d11;s11d14;s12d13;s14;;s15d16;s18s19;s17;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6651,4.1282,0;.2065,2.6279,0;1.7358,0,0;3.4735,.0022,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6653,3.1282,0;1.0786,3.1276,0;2.6012,.5067,0;1.9332,4.6376,0;-3.264,3.625,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5307,2.6271,0;-2.8963,2.2594,0;-1.8984,3.9927,0;-2.3974,3.126,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0988,4.377,0;.2064,2.1279,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-3.0145,4.0583,0;-3.5135,3.1917,0;-3.6973,3.8744,0;3.0289,2.5078,0;-1.5301,2.1271,0;
Duplicates	CHEMBL108113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108113.sdf