CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107457 (7957)

Formula C₂₇H₂₄N₄O₂S

MW 468.57

InChIKey PHZNFAGFKGXYSF-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 39.93505

PM7_Total_Energy_ev -5151.39977

PM7_Electronic_Energy_ev -48178.78128

PM7_Dipole_Debye 6.47

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 435.21

PM7_COSMO_Volue_cubic_ang 562.02

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 6.468

PM7_Global_Hardness_ev 3.234

PM7_Global_Softness_ev 0.30921459492888065

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.8085

PM7_Electrophilicity_ev 3.5547348484848484

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

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N)cccc3C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C

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

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

AuxInfo 1/1/N:26,27,1,2,5,6,3,4,11,12,7,8,9,10,13,14,17,18,21,22,23,25,15,16,19,20,24,29,30,28,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(23,24)(25,26)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;d11;s12;s3;s4;d5;d6;d15s17;s16s18;s11d12;s7d8;s9d10;s15d16;s13d14;s17;s18;s19d20;s21;s22s24;s23;;;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:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2194,8.5398,0;6.4844,8.5352,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.3506,9.035,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.356,7.0246,0;.8676,-2.5033,0;4.3412,-2.5068,0;2.6038,-1.5046,0;7.3479,10.035,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6514,8.7916,0;6.0511,8.7847,0;8.6565,7.2871,0;6.054,7.2801,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.9142,10.2839,0;7.7803,10.2862,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL107457

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.sdf

Formula	C₂₇H₂₄N₄O₂S
MW	468.57
InChIKey	PHZNFAGFKGXYSF-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	39.93505
PM7_Total_Energy_ev	-5151.39977
PM7_Electronic_Energy_ev	-48178.78128
PM7_Dipole_Debye	6.47
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	435.21
PM7_COSMO_Volue_cubic_ang	562.02
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	6.468
PM7_Global_Hardness_ev	3.234
PM7_Global_Softness_ev	0.30921459492888065
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.8085
PM7_Electrophilicity_ev	3.5547348484848484
OPENEYE_Name	4-amino-~{N}-[4-[(4,5-dimethylacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N)cccc3C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C
InChI	1/C27H24N4O2S/c1-17-5-3-7-23-25(17)30-26-18(2)6-4-8-24(26)27(23)29-20-11-13-21(14-12-20)31-34(32,33)22-15-9-19(28)10-16-22/h3-16,31H,28H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H24N4O2S/c1-17-5-3-7-23-25(17)30-26-18(2)6-4-8-24(26)27(23)29-20-11-13-21(14-12-20)31-34(32,33)22-15-9-19(28)10-16-22/h3-16,31H,28H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:26,27,1,2,5,6,3,4,11,12,7,8,9,10,13,14,17,18,21,22,23,25,15,16,19,20,24,29,30,28,31,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(23,24)(25,26)(32,33)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;d11;s12;s3;s4;d5;d6;d15s17;s16s18;s11d12;s7d8;s9d10;s15d16;s13d14;s17;s18;s19d20;s21;s22s24;s23;;;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:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2194,8.5398,0;6.4844,8.5352,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.3506,9.035,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.356,7.0246,0;.8676,-2.5033,0;4.3412,-2.5068,0;2.6038,-1.5046,0;7.3479,10.035,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6514,8.7916,0;6.0511,8.7847,0;8.6565,7.2871,0;6.054,7.2801,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;6.9142,10.2839,0;7.7803,10.2862,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL107457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107457.sdf