CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106365 (6697)

Formula C₂₄H₂₄N₄O₄S

MW 464.54

InChIKey XLCCPXTWIWYAFI-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 5.8567

PSA 131.79

MR 131.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.31033

PM7_Total_Energy_ev -5373.66796

PM7_Electronic_Energy_ev -46555.31509

PM7_Dipole_Debye 2.6735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 459.9

PM7_COSMO_Volue_cubic_ang 536.7

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 3.7972754368331527

OPENEYE_Name 3-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]propanamide

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

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

InChI 1/C24H24N4O4S/c1-32-22-14-16(28-33(2,30)31)9-11-20(22)27-24-17-5-3-4-6-19(17)26-21-13-15(7-10-18(21)24)8-12-23(25)29/h3-7,9-11,13-14,28H,8,12H2,1-2H3,(H2,25,29)(H,26,27)/f/h27H,25H2

InChI_3D 1S/C24H24N4O4S/c1-32-22-14-16(28-33(2,30)31)9-11-20(22)27-24-17-5-3-4-6-19(17)26-21-13-15(7-10-18(21)24)8-12-23(25)29/h3-7,9-11,13-14,28H,8,12H2,1-2H3,(H2,25,29)(H,26,27)

AuxInfo 1/1/N:21,22,1,2,3,6,5,23,7,4,8,24,9,10,13,16,11,12,14,17,15,19,20,18,26,25,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;s13;s20s23;s14d15;s20;s17s18;s16;d20;;;s19s21;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;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;7.8123,-2.508,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;6.9468,-2.0071,0;2.6038,-1.5046,0;8.6789,-2.0089,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.8113,-3.508,0;-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;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;6.3318,-1.0734,0;5.8309,-1.939,0;6.6964,-2.4398,0;7.1973,-1.5743,0;8.6794,-1.5089,0;9.1116,-2.2593,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL106365;CHEMBL3277435_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.sdf

Formula	C₂₄H₂₄N₄O₄S
MW	464.54
InChIKey	XLCCPXTWIWYAFI-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	5.8567
PSA	131.79
MR	131.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.31033
PM7_Total_Energy_ev	-5373.66796
PM7_Electronic_Energy_ev	-46555.31509
PM7_Dipole_Debye	2.6735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	459.9
PM7_COSMO_Volue_cubic_ang	536.7
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	3.7972754368331527
OPENEYE_Name	3-[9-[4-(methanesulfonamido)-2-methoxy-anilino]acridin-3-yl]propanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)CCC(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)CCC(=O)N)NS(=O)(=O)C
InChI	1/C24H24N4O4S/c1-32-22-14-16(28-33(2,30)31)9-11-20(22)27-24-17-5-3-4-6-19(17)26-21-13-15(7-10-18(21)24)8-12-23(25)29/h3-7,9-11,13-14,28H,8,12H2,1-2H3,(H2,25,29)(H,26,27)/f/h27H,25H2
InChI_3D	1S/C24H24N4O4S/c1-32-22-14-16(28-33(2,30)31)9-11-20(22)27-24-17-5-3-4-6-19(17)26-21-13-15(7-10-18(21)24)8-12-23(25)29/h3-7,9-11,13-14,28H,8,12H2,1-2H3,(H2,25,29)(H,26,27)
AuxInfo	1/1/N:21,22,1,2,3,6,5,23,7,4,8,24,9,10,13,16,11,12,14,17,15,19,20,18,26,25,27,28,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;d3;s4;s5d9;d6s11;s9s12;s7d10;s8;s11d12;s10d17;;;;s13;s20s23;s14d15;s20;s17s18;s16;d20;;;s19s21;s22s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;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;7.8123,-2.508,0;1.9365,5.6376,0;-2.2008,6.982,0;6.0813,-1.5062,0;6.9468,-2.0071,0;2.6038,-1.5046,0;8.6789,-2.0089,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.8113,-3.508,0;-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;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;6.3318,-1.0734,0;5.8309,-1.939,0;6.6964,-2.4398,0;7.1973,-1.5743,0;8.6794,-1.5089,0;9.1116,-2.2593,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL106365;CHEMBL3277435_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106365.sdf