CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109010 (9655)

Formula C₂₇H₂₄N₄O₂S

MW 468.57

InChIKey VGVJHHWKFJGICC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 7.9394

PSA 105.49

MR 140.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.15821

PM7_Total_Energy_ev -5151.37379

PM7_Electronic_Energy_ev -48607.67524

PM7_Dipole_Debye 5.36834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 432.23

PM7_COSMO_Volue_cubic_ang 555.19

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 6.45

PM7_Global_Hardness_ev 3.225

PM7_Global_Softness_ev 0.31007751937984496

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.80625

PM7_Electrophilicity_ev 3.578048992248062

OPENEYE_Name 4-amino-~{N}-[3-methyl-4-[(4-methylacridin-9-yl)amino]phenyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4C)NS(=O)(=O)c5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)Nc1c2ccccc2nc2c1cccc2C

InChI 1/C27H24N4O2S/c1-17-6-5-8-23-26(17)30-25-9-4-3-7-22(25)27(23)29-24-15-12-20(16-18(24)2)31-34(32,33)21-13-10-19(28)11-14-21/h3-16,31H,28H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H24N4O2S/c1-17-6-5-8-23-26(17)30-25-9-4-3-7-22(25)27(23)29-24-15-12-20(16-18(24)2)31-34(32,33)21-13-10-19(28)11-14-21/h3-16,31H,28H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:26,27,1,2,3,6,4,5,7,10,11,8,12,13,9,14,17,18,21,22,25,15,16,23,19,20,24,29,30,28,31,32,33,34/E:(10,11)(13,14)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;;d10;s11;;d4;s5;d6;s14;d7s15;s16s17;s10d11;s8d14;s9d18;s15d16;s12d13;s17;s18;s19d20;s21;s23s24;s22;;;s25s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s29;s29;s30;s31;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6653,3.1282,0;.2065,2.6279,0;-5.6563,3.9847,0;-4.7848,2.4844,0;-4.7871,4.4896,0;-3.9156,2.9894,0;.1982,4.633,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-5.6507,2.9847,0;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;-3.9123,3.9945,0;4.3412,-2.5068,0;1.9332,4.6376,0;2.6038,-1.5046,0;-6.5154,2.4823,0;2.5965,2.2567,0;-2.183,4.9991,0;-3.55,5.3615,0;-2.5453,3.6321,0;-3.0477,4.4968,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.098,2.8776,0;.2064,2.1279,0;-6.0903,4.2329,0;-4.7842,1.9844,0;-4.7899,4.9896,0;-3.4826,2.7392,0;.1961,5.133,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-6.5141,1.9823,0;-6.9491,2.7312,0;3.0289,2.5078,0;-2.1843,5.4991,0;

Duplicates CHEMBL109010

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.sdf

Formula	C₂₇H₂₄N₄O₂S
MW	468.57
InChIKey	VGVJHHWKFJGICC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	7.9394
PSA	105.49
MR	140.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.15821
PM7_Total_Energy_ev	-5151.37379
PM7_Electronic_Energy_ev	-48607.67524
PM7_Dipole_Debye	5.36834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	432.23
PM7_COSMO_Volue_cubic_ang	555.19
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	6.45
PM7_Global_Hardness_ev	3.225
PM7_Global_Softness_ev	0.31007751937984496
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.80625
PM7_Electrophilicity_ev	3.578048992248062
OPENEYE_Name	4-amino-~{N}-[3-methyl-4-[(4-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4C)NS(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)Nc1c2ccccc2nc2c1cccc2C
InChI	1/C27H24N4O2S/c1-17-6-5-8-23-26(17)30-25-9-4-3-7-22(25)27(23)29-24-15-12-20(16-18(24)2)31-34(32,33)21-13-10-19(28)11-14-21/h3-16,31H,28H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H24N4O2S/c1-17-6-5-8-23-26(17)30-25-9-4-3-7-22(25)27(23)29-24-15-12-20(16-18(24)2)31-34(32,33)21-13-10-19(28)11-14-21/h3-16,31H,28H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:26,27,1,2,3,6,4,5,7,10,11,8,12,13,9,14,17,18,21,22,25,15,16,23,19,20,24,29,30,28,31,32,33,34/E:(10,11)(13,14)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;;d10;s11;;d4;s5;d6;s14;d7s15;s16s17;s10d11;s8d14;s9d18;s15d16;s12d13;s17;s18;s19d20;s21;s23s24;s22;;;s25s31d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s29;s29;s30;s31;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6653,3.1282,0;.2065,2.6279,0;-5.6563,3.9847,0;-4.7848,2.4844,0;-4.7871,4.4896,0;-3.9156,2.9894,0;.1982,4.633,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-5.6507,2.9847,0;-.6651,4.1282,0;1.0786,3.1276,0;2.6012,.5067,0;-3.9123,3.9945,0;4.3412,-2.5068,0;1.9332,4.6376,0;2.6038,-1.5046,0;-6.5154,2.4823,0;2.5965,2.2567,0;-2.183,4.9991,0;-3.55,5.3615,0;-2.5453,3.6321,0;-3.0477,4.4968,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.098,2.8776,0;.2064,2.1279,0;-6.0903,4.2329,0;-4.7842,1.9844,0;-4.7899,4.9896,0;-3.4826,2.7392,0;.1961,5.133,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;-6.5141,1.9823,0;-6.9491,2.7312,0;3.0289,2.5078,0;-2.1843,5.4991,0;
Duplicates	CHEMBL109010
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109010.sdf