CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107483 (7989)

Formula C₂₆H₂₁ClN₄O₂S

MW 488.99

InChIKey BWBLQLLMSSATES-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

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 4.93

logP 8.2844

PSA 105.49

MR 140.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.18167

PM7_Total_Energy_ev -5254.84516

PM7_Electronic_Energy_ev -48168.90993

PM7_Dipole_Debye 4.33934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -1.839

PM7_COSMO_Area_square_ang 436.33

PM7_COSMO_Volue_cubic_ang 562.47

PM7_Electron_Affinity_ev 1.839

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 6.445

PM7_Global_Hardness_ev 3.2225

PM7_Global_Softness_ev 0.3103180760279286

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.805625

PM7_Electrophilicity_ev 3.974985608999224

OPENEYE_Name 4-amino-~{N}-[4-[(3-chloro-5-methyl-acridin-9-yl)amino]phenyl]benzenesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N)Cl

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)Cl

InChI 1/C26H21ClN4O2S/c1-16-3-2-4-23-25(16)30-24-15-17(27)5-14-22(24)26(23)29-19-8-10-20(11-9-19)31-34(32,33)21-12-6-18(28)7-13-21/h2-15,31H,28H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H21ClN4O2S/c1-16-3-2-4-23-25(16)30-24-15-17(27)5-14-22(24)26(23)29-19-8-10-20(11-9-19)31-34(32,33)21-12-6-18(28)7-13-21/h2-15,31H,28H2,1H3,(H,29,30)

AuxInfo 1/1/N:26,1,4,2,13,9,10,5,6,7,8,11,12,3,14,17,25,20,21,22,24,16,15,18,19,23,34,28,29,27,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;;;d9;s10;d3;;s2;s3;d4;s14s16;d15s17;s9d10;s5d6;s7d8;s15d16;s11d12;s13d14;s17;d18s19;s20;s21s23;s22;;;s24s30d31d32;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s28;s28;s29;s30;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;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;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;7.3506,9.035,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;5.2158,-1.0053,0;.8676,-2.5033,0;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;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;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;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.9142,10.2839,0;7.7803,10.2862,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL107483

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.sdf

Formula	C₂₆H₂₁ClN₄O₂S
MW	488.99
InChIKey	BWBLQLLMSSATES-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
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	4.93
logP	8.2844
PSA	105.49
MR	140.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.18167
PM7_Total_Energy_ev	-5254.84516
PM7_Electronic_Energy_ev	-48168.90993
PM7_Dipole_Debye	4.33934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-1.839
PM7_COSMO_Area_square_ang	436.33
PM7_COSMO_Volue_cubic_ang	562.47
PM7_Electron_Affinity_ev	1.839
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	6.445
PM7_Global_Hardness_ev	3.2225
PM7_Global_Softness_ev	0.3103180760279286
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.805625
PM7_Electrophilicity_ev	3.974985608999224
OPENEYE_Name	4-amino-~{N}-[4-[(3-chloro-5-methyl-acridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)N)Cl
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)Cl
InChI	1/C26H21ClN4O2S/c1-16-3-2-4-23-25(16)30-24-15-17(27)5-14-22(24)26(23)29-19-8-10-20(11-9-19)31-34(32,33)21-12-6-18(28)7-13-21/h2-15,31H,28H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H21ClN4O2S/c1-16-3-2-4-23-25(16)30-24-15-17(27)5-14-22(24)26(23)29-19-8-10-20(11-9-19)31-34(32,33)21-12-6-18(28)7-13-21/h2-15,31H,28H2,1H3,(H,29,30)
AuxInfo	1/1/N:26,1,4,2,13,9,10,5,6,7,8,11,12,3,14,17,25,20,21,22,24,16,15,18,19,23,34,28,29,27,30,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(32,33)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;;;d9;s10;d3;;s2;s3;d4;s14s16;d15s17;s9d10;s5d6;s7d8;s15d16;s11d12;s13d14;s17;d18s19;s20;s21s23;s22;;;s24s30d31d32;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s28;s28;s29;s30;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;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;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;7.3506,9.035,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3559,7.0246,0;5.2158,-1.0053,0;.8676,-2.5033,0;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;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;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;5.6486,.2525,0;4.3417,-2.0068,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.9142,10.2839,0;7.7803,10.2862,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL107483
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107483.sdf