CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107232 (7699)

Formula C₂₆H₁₉N₃O₄S

MW 469.51

InChIKey DZDGSBKCWGBKFO-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 6.8574

PSA 116.77

MR 132.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.46099

PM7_Total_Energy_ev -5364.91114

PM7_Electronic_Energy_ev -47729.1594

PM7_Dipole_Debye 3.49837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 538.84

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 6.584

PM7_Global_Hardness_ev 3.292

PM7_Global_Softness_ev 0.3037667071688943

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.823

PM7_Electrophilicity_ev 3.9272820473876062

OPENEYE_Name 4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]benzoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H19N3O4S/c30-26(31)17-9-15-20(16-10-17)34(32,33)29-19-13-11-18(12-14-19)27-25-21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,29H,(H,27,28)(H,30,31)/f/h27,30H

InChI_3D 1S/C26H19N3O4S/c30-26(31)17-9-15-20(16-10-17)34(32,33)29-19-13-11-18(12-14-19)27-25-21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,29H,(H,27,28)(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,25,17,18,20,21,24,26,28,27,29,30,33,31,32,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(30,31)(32,33)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,25,17,18,20,21,24,26,28,27,29,33,30,31,32,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/CRV:34.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;;;d11;s12;d7;s8;d5;s6;s7d8;d9s17;s10s18;s11d12;s13d14;s17d18;s15d16;s19;s20d21;s22s24;s23;d26;;;s26;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s29;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.2194,8.5398,0;6.4844,8.5352,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;7.3506,9.035,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;7.3479,10.035,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2126,10.5373,0;8.3586,6.0273,0;6.3586,6.022,0;6.4805,10.5327,0;7.3586,6.0246,0;-.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;8.6514,8.7916,0;6.0511,8.7847,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6565,7.2871,0;6.054,7.2801,0;2.1628,2.5055,0;7.795,4.7758,0;6.4792,11.0327,0;

Duplicates CHEMBL107232

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.sdf

Formula	C₂₆H₁₉N₃O₄S
MW	469.51
InChIKey	DZDGSBKCWGBKFO-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	6.8574
PSA	116.77
MR	132.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.46099
PM7_Total_Energy_ev	-5364.91114
PM7_Electronic_Energy_ev	-47729.1594
PM7_Dipole_Debye	3.49837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	538.84
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	6.584
PM7_Global_Hardness_ev	3.292
PM7_Global_Softness_ev	0.3037667071688943
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.823
PM7_Electrophilicity_ev	3.9272820473876062
OPENEYE_Name	4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H19N3O4S/c30-26(31)17-9-15-20(16-10-17)34(32,33)29-19-13-11-18(12-14-19)27-25-21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,29H,(H,27,28)(H,30,31)/f/h27,30H
InChI_3D	1S/C26H19N3O4S/c30-26(31)17-9-15-20(16-10-17)34(32,33)29-19-13-11-18(12-14-19)27-25-21-5-1-3-7-23(21)28-24-8-4-2-6-22(24)25/h1-16,29H,(H,27,28)(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,25,17,18,20,21,24,26,28,27,29,30,33,31,32,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(30,31)(32,33)/F:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,19,22,23,25,17,18,20,21,24,26,28,27,29,33,30,31,32,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)(23,24)(32,33)/CRV:34.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;;;d11;s12;d7;s8;d5;s6;s7d8;d9s17;s10s18;s11d12;s13d14;s17d18;s15d16;s19;s20d21;s22s24;s23;d26;;;s26;s25s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s29;s33;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;8.2194,8.5398,0;6.4844,8.5352,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;8.2221,7.5346,0;6.4871,7.53,0;1.7358,0,0;3.4735,.0022,0;7.3506,9.035,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;7.3479,10.035,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2126,10.5373,0;8.3586,6.0273,0;6.3586,6.022,0;6.4805,10.5327,0;7.3586,6.0246,0;-.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;8.6514,8.7916,0;6.0511,8.7847,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;8.6565,7.2871,0;6.054,7.2801,0;2.1628,2.5055,0;7.795,4.7758,0;6.4792,11.0327,0;
Duplicates	CHEMBL107232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107232.sdf