CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110760 (11646)

Formula C₂₅H₂₇N₃O₃S

MW 449.57

InChIKey JMGYHBPKVYWENV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 7.036

PSA 88.7

MR 132.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.54832

PM7_Total_Energy_ev -5055.25852

PM7_Electronic_Energy_ev -45525.75799

PM7_Dipole_Debye 2.76857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 450.69

PM7_COSMO_Volue_cubic_ang 537.06

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 6.501

PM7_Global_Hardness_ev 3.2505

PM7_Global_Softness_ev 0.3076449776957391

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.812625

PM7_Electrophilicity_ev 3.5744070527611136

OPENEYE_Name ~{N}-[4-[(3-~{tert}-butylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)C(C)(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(C)(C)C)NS(=O)(=O)C

InChI 1/C25H27N3O3S/c1-25(2,3)16-10-12-19-22(14-16)26-20-9-7-6-8-18(20)24(19)27-21-13-11-17(15-23(21)31-4)28-32(5,29)30/h6-15,28H,1-5H3,(H,26,27)/f/h27H

InChI_3D 1S/C25H27N3O3S/c1-25(2,3)16-10-12-19-22(14-16)26-20-9-7-6-8-18(20)24(19)27-21-13-11-17(15-23(21)31-4)28-32(5,29)30/h6-15,28H,1-5H3,(H,26,27)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,17,15,19,18,25,26,27,28,29,30,31,32/E:(1,2,3)(29,30)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;;;s13s20s21s22;s14d15;s17s18;s16;;;s19s23;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;7.2313,-1.0164,0;6.2295,-2.7474,0;7.5959,-2.3828,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7304,-1.8819,0;2.6038,-1.5046,0;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;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.6641,-1.2668,0;6.7986,-.7659,0;7.4818,-.5836,0;5.7968,-2.4969,0;6.6623,-2.9978,0;5.9791,-3.1801,0;7.8464,-1.95,0;7.3455,-2.8155,0;8.0287,-2.6332,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL110760

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.sdf

Formula	C₂₅H₂₇N₃O₃S
MW	449.57
InChIKey	JMGYHBPKVYWENV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	7.036
PSA	88.7
MR	132.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.54832
PM7_Total_Energy_ev	-5055.25852
PM7_Electronic_Energy_ev	-45525.75799
PM7_Dipole_Debye	2.76857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	450.69
PM7_COSMO_Volue_cubic_ang	537.06
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	6.501
PM7_Global_Hardness_ev	3.2505
PM7_Global_Softness_ev	0.3076449776957391
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.812625
PM7_Electrophilicity_ev	3.5744070527611136
OPENEYE_Name	~{N}-[4-[(3-~{tert}-butylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)C(C)(C)C)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)C(C)(C)C)NS(=O)(=O)C
InChI	1/C25H27N3O3S/c1-25(2,3)16-10-12-19-22(14-16)26-20-9-7-6-8-18(20)24(19)27-21-13-11-17(15-23(21)31-4)28-32(5,29)30/h6-15,28H,1-5H3,(H,26,27)/f/h27H
InChI_3D	1S/C25H27N3O3S/c1-25(2,3)16-10-12-19-22(14-16)26-20-9-7-6-8-18(20)24(19)27-21-13-11-17(15-23(21)31-4)28-32(5,29)30/h6-15,28H,1-5H3,(H,26,27)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,6,5,7,4,8,9,10,13,16,11,12,14,17,15,19,18,25,26,27,28,29,30,31,32/E:(1,2,3)(29,30)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;;;s13s20s21s22;s14d15;s17s18;s16;;;s19s23;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2154,.0028,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;7.2313,-1.0164,0;6.2295,-2.7474,0;7.5959,-2.3828,0;1.9365,5.6376,0;-2.2008,6.982,0;6.7304,-1.8819,0;2.6038,-1.5046,0;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;.8679,1.0079,0;4.3406,1.0094,0;5.6486,.2525,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.6641,-1.2668,0;6.7986,-.7659,0;7.4818,-.5836,0;5.7968,-2.4969,0;6.6623,-2.9978,0;5.9791,-3.1801,0;7.8464,-1.95,0;7.3455,-2.8155,0;8.0287,-2.6332,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL110760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110760.sdf