CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107410 (7904)

Formula C₂₇H₂₄N₄O₃S

MW 484.57

InChIKey XGFCKJQTOWLCGI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

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 4.17

logP 7.6396

PSA 114.72

MR 141.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.16841

PM7_Total_Energy_ev -5446.11859

PM7_Electronic_Energy_ev -51637.64795

PM7_Dipole_Debye 4.27973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.907

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 445.23

PM7_COSMO_Volue_cubic_ang 565.89

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 7.907

PM7_Energy_Gap_ev 6.403

PM7_Global_Hardness_ev 3.2015

PM7_Global_Softness_ev 0.31235358425737936

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.800375

PM7_Electrophilicity_ev 3.4580244026237703

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)NS(=O)(=O)c5ccc(cc5)N

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C27H24N4O3S/c1-17-6-5-8-22-26(17)29-23-9-4-3-7-21(23)27(22)30-24-15-12-19(16-25(24)34-2)31-35(32,33)20-13-10-18(28)11-14-20/h3-16,31H,28H2,1-2H3,(H,29,30)/f/h30H

InChI_3D 1S/C27H24N4O3S/c1-17-6-5-8-22-26(17)29-23-9-4-3-7-21(23)27(22)30-24-15-12-19(16-25(24)34-2)31-35(32,33)20-13-10-18(28)11-14-20/h3-16,31H,28H2,1-2H3,(H,29,30)

AuxInfo 1/1/N:26,27,1,2,3,6,4,5,7,10,11,8,12,13,9,14,17,20,21,25,15,16,18,22,24,19,23,29,28,30,31,32,33,34,35/E:(10,11)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;;d10;s11;;d4;s5;d6;d7s15;s16s17;s10d11;s8d14;s9;s15d16;s14d22;s12d13;s17;;s18d19;s20;s22s23;s21;;;s24s27;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;-.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;4.3422,-1.5068,0;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;4.3412,-2.5068,0;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;-.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;-1.0881,2.8654,0;.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;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;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 CHEMBL107410

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.sdf

Formula	C₂₇H₂₄N₄O₃S
MW	484.57
InChIKey	XGFCKJQTOWLCGI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
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	4.17
logP	7.6396
PSA	114.72
MR	141.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.16841
PM7_Total_Energy_ev	-5446.11859
PM7_Electronic_Energy_ev	-51637.64795
PM7_Dipole_Debye	4.27973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.907
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	445.23
PM7_COSMO_Volue_cubic_ang	565.89
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	7.907
PM7_Energy_Gap_ev	6.403
PM7_Global_Hardness_ev	3.2015
PM7_Global_Softness_ev	0.31235358425737936
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.800375
PM7_Electrophilicity_ev	3.4580244026237703
OPENEYE_Name	4-amino-~{N}-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)NS(=O)(=O)c5ccc(cc5)N
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C27H24N4O3S/c1-17-6-5-8-22-26(17)29-23-9-4-3-7-21(23)27(22)30-24-15-12-19(16-25(24)34-2)31-35(32,33)20-13-10-18(28)11-14-20/h3-16,31H,28H2,1-2H3,(H,29,30)/f/h30H
InChI_3D	1S/C27H24N4O3S/c1-17-6-5-8-22-26(17)29-23-9-4-3-7-21(23)27(22)30-24-15-12-19(16-25(24)34-2)31-35(32,33)20-13-10-18(28)11-14-20/h3-16,31H,28H2,1-2H3,(H,29,30)
AuxInfo	1/1/N:26,27,1,2,3,6,4,5,7,10,11,8,12,13,9,14,17,20,21,25,15,16,18,22,24,19,23,29,28,30,31,32,33,34,35/E:(10,11)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;;d10;s11;;d4;s5;d6;d7s15;s16s17;s10d11;s8d14;s9;s15d16;s14d22;s12d13;s17;;s18d19;s20;s22s23;s21;;;s24s27;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;-.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;4.3422,-1.5068,0;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;4.3412,-2.5068,0;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;-.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;-1.0881,2.8654,0;.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;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;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	CHEMBL107410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107410.sdf