CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107475 (7978)

Formula C₂₆H₂₂N₄O₃S

MW 470.54

InChIKey LOZDAXYASZUZMQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 7.3312

PSA 114.72

MR 136.803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.23166

PM7_Total_Energy_ev -5296.00984

PM7_Electronic_Energy_ev -49031.84327

PM7_Dipole_Debye 3.70723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.98

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 427.52

PM7_COSMO_Volue_cubic_ang 543.74

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 7.98

PM7_Energy_Gap_ev 6.42

PM7_Global_Hardness_ev 3.21

PM7_Global_Softness_ev 0.3115264797507788

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.8025

PM7_Electrophilicity_ev 3.544065420560748

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]-4-amino-benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)c5ccc(cc5)N

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C26H22N4O3S/c1-33-25-16-18(30-34(31,32)19-13-10-17(27)11-14-19)12-15-24(25)29-26-20-6-2-4-8-22(20)28-23-9-5-3-7-21(23)26/h2-16,30H,27H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C26H22N4O3S/c1-33-25-16-18(30-34(31,32)19-13-10-17(27)11-14-19)12-15-24(25)29-26-20-6-2-4-8-22(20)28-23-9-5-3-7-21(23)26/h2-16,30H,27H2,1H3,(H,28,29)

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,11,12,9,13,14,10,15,20,21,25,16,17,18,19,22,24,23,28,27,29,30,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(22,23)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;;d11;s12;;d5;s6;d7s16;s8s17;s11d12;s9d15;s10;s16d17;s15d22;s13d14;;s18d19;s20;s22s23;s21;;;s24s26;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s28;s28;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;-3.079,8.4887,0;-1.344,8.501,0;-3.0719,7.4836,0;-1.3369,7.4958,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-2.215,8.9924,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-2.2008,6.982,0;1.9365,5.6376,0;2.6038,-1.5046,0;-2.2221,9.9923,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;-3.5134,8.7363,0;-.9132,8.7547,0;-3.5039,7.2318,0;-.9014,7.2502,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7909,10.2454,0;-2.6569,10.2393,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL107475

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.sdf

Formula	C₂₆H₂₂N₄O₃S
MW	470.54
InChIKey	LOZDAXYASZUZMQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	7.3312
PSA	114.72
MR	136.803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.23166
PM7_Total_Energy_ev	-5296.00984
PM7_Electronic_Energy_ev	-49031.84327
PM7_Dipole_Debye	3.70723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.98
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	427.52
PM7_COSMO_Volue_cubic_ang	543.74
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	7.98
PM7_Energy_Gap_ev	6.42
PM7_Global_Hardness_ev	3.21
PM7_Global_Softness_ev	0.3115264797507788
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.8025
PM7_Electrophilicity_ev	3.544065420560748
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]-4-amino-benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C26H22N4O3S/c1-33-25-16-18(30-34(31,32)19-13-10-17(27)11-14-19)12-15-24(25)29-26-20-6-2-4-8-22(20)28-23-9-5-3-7-21(23)26/h2-16,30H,27H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C26H22N4O3S/c1-33-25-16-18(30-34(31,32)19-13-10-17(27)11-14-19)12-15-24(25)29-26-20-6-2-4-8-22(20)28-23-9-5-3-7-21(23)26/h2-16,30H,27H2,1H3,(H,28,29)
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,11,12,9,13,14,10,15,20,21,25,16,17,18,19,22,24,23,28,27,29,30,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)(22,23)(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;;d11;s12;;d5;s6;d7s16;s8s17;s11d12;s9d15;s10;s16d17;s15d22;s13d14;;s18d19;s20;s22s23;s21;;;s24s26;s25s30d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s28;s28;s29;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;-3.079,8.4887,0;-1.344,8.501,0;-3.0719,7.4836,0;-1.3369,7.4958,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-2.215,8.9924,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;-2.2008,6.982,0;1.9365,5.6376,0;2.6038,-1.5046,0;-2.2221,9.9923,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;-3.5134,8.7363,0;-.9132,8.7547,0;-3.5039,7.2318,0;-.9014,7.2502,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7909,10.2454,0;-2.6569,10.2393,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL107475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107475.sdf