CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107575 (8085)

Formula C₂₈H₃₂N₄O₄S

MW 520.65

InChIKey MJZRXMLQDWEIOE-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 7.4395

PSA 117.8

MR 150.586

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.77562

PM7_Total_Energy_ev -5972.97501

PM7_Electronic_Energy_ev -57205.91924

PM7_Dipole_Debye 5.77122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -2.029

PM7_COSMO_Area_square_ang 522.86

PM7_COSMO_Volue_cubic_ang 618.25

PM7_Electron_Affinity_ev 2.029

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 4.263934583858764

OPENEYE_Name ~{N}-butyl-9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCC

Canonical_SMILES CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCC

InChI 1/C28H32N4O4S/c1-4-6-16-29-28(33)22-12-9-11-21-26(20-10-7-8-13-23(20)30-27(21)22)31-24-15-14-19(18-25(24)36-3)32-37(34,35)17-5-2/h7-15,18,32H,4-6,16-17H2,1-3H3,(H,29,33)(H,30,31)/f/h29,31H

InChI_3D 1S/C28H32N4O4S/c1-4-6-16-29-28(33)22-12-9-11-21-26(20-10-7-8-13-23(20)30-27(21)22)31-24-15-14-19(18-25(24)36-3)32-37(34,35)17-5-2/h7-15,18,32H,4-6,16-17H2,1-3H3,(H,29,33)(H,30,31)

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,27,28,10,16,11,12,13,14,17,19,18,15,20,32,29,30,31,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s22;s24;s26;s25;s14d15;s17s18;s16;s20s27;d20;;;s19s23;s28s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/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;5.8469,2.3852,0;4.9821,1.8829,0;4.9796,3.8881,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.85,3.3852,0;4.1117,2.3857,0;2.6012,.5067,0;4.1061,3.3909,0;4.3412,-2.5068,0;5.2025,-7.0077,0;6.7238,7.8837,0;2.374,3.3914,0;5.2036,-6.0077,0;6.7221,6.8837,0;5.2046,-5.0077,0;5.2056,-4.0077,0;6.7204,5.8837,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7169,3.8837,0;5.2067,-3.0077,0;3.4746,-3.0059,0;7.7187,4.882,0;5.7187,4.8854,0;3.2402,3.8911,0;6.7187,4.8837,0;-.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;6.2798,2.1351,0;4.9827,1.3829,0;4.9813,4.3881,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;6.2238,7.8846,0;7.2238,7.8828,0;6.7247,8.3837,0;2.6239,2.9583,0;2.1241,3.8244,0;1.9409,3.1415,0;4.7036,-6.0072,0;5.7036,-6.0082,0;7.2221,6.8828,0;6.2221,6.8846,0;4.7046,-5.0072,0;5.7046,-5.0082,0;4.7056,-4.0072,0;5.7056,-4.0082,0;7.2204,5.8828,0;6.2204,5.8846,0;2.1648,1.7555,0;7.1495,3.633,0;5.6399,-2.7581,0;

Duplicates CHEMBL107575;CHEMBL3251524_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.sdf

Formula	C₂₈H₃₂N₄O₄S
MW	520.65
InChIKey	MJZRXMLQDWEIOE-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	7.4395
PSA	117.8
MR	150.586
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.77562
PM7_Total_Energy_ev	-5972.97501
PM7_Electronic_Energy_ev	-57205.91924
PM7_Dipole_Debye	5.77122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-2.029
PM7_COSMO_Area_square_ang	522.86
PM7_COSMO_Volue_cubic_ang	618.25
PM7_Electron_Affinity_ev	2.029
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	4.263934583858764
OPENEYE_Name	~{N}-butyl-9-[2-methoxy-4-(propylsulfonylamino)anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)NCCCC)Nc4ccc(cc4OC)NS(=O)(=O)CCC
Canonical_SMILES	CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(cc1OC)NS(=O)(=O)CCC
InChI	1/C28H32N4O4S/c1-4-6-16-29-28(33)22-12-9-11-21-26(20-10-7-8-13-23(20)30-27(21)22)31-24-15-14-19(18-25(24)36-3)32-37(34,35)17-5-2/h7-15,18,32H,4-6,16-17H2,1-3H3,(H,29,33)(H,30,31)/f/h29,31H
InChI_3D	1S/C28H32N4O4S/c1-4-6-16-29-28(33)22-12-9-11-21-26(20-10-7-8-13-23(20)30-27(21)22)31-24-15-14-19(18-25(24)36-3)32-37(34,35)17-5-2/h7-15,18,32H,4-6,16-17H2,1-3H3,(H,29,33)(H,30,31)
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,3,4,5,6,7,8,9,27,28,10,16,11,12,13,14,17,19,18,15,20,32,29,30,31,33,34,35,36,37/E:(34,35)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;;s21;s22;s24;s26;s25;s14d15;s17s18;s16;s20s27;d20;;;s19s23;s28s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s32;/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;5.8469,2.3852,0;4.9821,1.8829,0;4.9796,3.8881,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.85,3.3852,0;4.1117,2.3857,0;2.6012,.5067,0;4.1061,3.3909,0;4.3412,-2.5068,0;5.2025,-7.0077,0;6.7238,7.8837,0;2.374,3.3914,0;5.2036,-6.0077,0;6.7221,6.8837,0;5.2046,-5.0077,0;5.2056,-4.0077,0;6.7204,5.8837,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7169,3.8837,0;5.2067,-3.0077,0;3.4746,-3.0059,0;7.7187,4.882,0;5.7187,4.8854,0;3.2402,3.8911,0;6.7187,4.8837,0;-.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;6.2798,2.1351,0;4.9827,1.3829,0;4.9813,4.3881,0;5.7025,-7.0082,0;4.7025,-7.0072,0;5.202,-7.5077,0;6.2238,7.8846,0;7.2238,7.8828,0;6.7247,8.3837,0;2.6239,2.9583,0;2.1241,3.8244,0;1.9409,3.1415,0;4.7036,-6.0072,0;5.7036,-6.0082,0;7.2221,6.8828,0;6.2221,6.8846,0;4.7046,-5.0072,0;5.7046,-5.0082,0;4.7056,-4.0072,0;5.7056,-4.0082,0;7.2204,5.8828,0;6.2204,5.8846,0;2.1648,1.7555,0;7.1495,3.633,0;5.6399,-2.7581,0;
Duplicates	CHEMBL107575;CHEMBL3251524_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107575.sdf