CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106779 (7184)

Formula C₂₄H₂₃N₅O₄S

MW 477.54

InChIKey PKLXEIOYAYATHR-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 5.7927

PSA 137.67

MR 135.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.29006

PM7_Total_Energy_ev -5547.01092

PM7_Electronic_Energy_ev -47994.26151

PM7_Dipole_Debye 10.30883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.853

PM7_COSMO_Area_square_ang 472.31

PM7_COSMO_Volue_cubic_ang 535.28

PM7_Electron_Affinity_ev 1.853

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 3.9818854265029904

OPENEYE_Name ~{N}-[7-acetamido-9-[4-(methanesulfonamido)anilino]acridin-2-yl]acetamide

SMILES c1cc(cc2c1nc3ccc(cc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)ccc(c1)NC(=O)C

InChI 1/C24H23N5O4S/c1-14(30)25-18-8-10-22-20(12-18)24(21-13-19(26-15(2)31)9-11-23(21)28-22)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)/f/h25-27H

InChI_3D 1S/C24H23N5O4S/c1-14(30)25-18-8-10-22-20(12-18)24(21-13-19(26-15(2)31)9-11-23(21)28-22)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)

AuxInfo 1/1/N:22,23,24,5,6,7,8,3,4,1,2,9,10,20,21,15,16,17,18,11,12,13,14,19,27,28,26,25,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(25,26)(30,31)(32,33)/gE:(1,2)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s9;s10;s1d11;s2s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;s21;;s13d14;s15s19;s17s20;s18s21;s16;d20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;s29;/rC:.8679,-1.5033,0;4.3422,-1.5068,0;0,-1.0057,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;;5.2154,.0028,0;2.6012,.5067,0;-2.3827,.368,0;7.5972,.3762,0;-2.3797,-.632,0;7.5965,-.6238,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5181,.8705,0;6.7315,.8768,0;-1.5304,3.8759,0;-3.2501,.8655,0;8.4636,.8756,0;-1.8928,2.5089,0;-2.8974,4.2382,0;-2.3951,3.3736,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1206,0;.2092,4.3779,0;.8679,1.0079,0;4.3406,1.0094,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;8.0965,-.6242,0;7.0965,-.6235,0;7.5962,-1.1238,0;-3.511,3.3036,0;-3.0087,2.4389,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5196,1.3705,0;6.7319,1.3768,0;-1.5318,4.3759,0;

Duplicates CHEMBL106779

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.sdf

Formula	C₂₄H₂₃N₅O₄S
MW	477.54
InChIKey	PKLXEIOYAYATHR-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	5.7927
PSA	137.67
MR	135.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.29006
PM7_Total_Energy_ev	-5547.01092
PM7_Electronic_Energy_ev	-47994.26151
PM7_Dipole_Debye	10.30883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.853
PM7_COSMO_Area_square_ang	472.31
PM7_COSMO_Volue_cubic_ang	535.28
PM7_Electron_Affinity_ev	1.853
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	3.9818854265029904
OPENEYE_Name	~{N}-[7-acetamido-9-[4-(methanesulfonamido)anilino]acridin-2-yl]acetamide
SMILES	c1cc(cc2c1nc3ccc(cc3c2Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)ccc(c1)NC(=O)C
InChI	1/C24H23N5O4S/c1-14(30)25-18-8-10-22-20(12-18)24(21-13-19(26-15(2)31)9-11-23(21)28-22)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)/f/h25-27H
InChI_3D	1S/C24H23N5O4S/c1-14(30)25-18-8-10-22-20(12-18)24(21-13-19(26-15(2)31)9-11-23(21)28-22)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)
AuxInfo	1/1/N:22,23,24,5,6,7,8,3,4,1,2,9,10,20,21,15,16,17,18,11,12,13,14,19,27,28,26,25,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(25,26)(30,31)(32,33)/gE:(1,2)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s9;s10;s1d11;s2s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;s21;;s13d14;s15s19;s17s20;s18s21;s16;d20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;s29;/rC:.8679,-1.5033,0;4.3422,-1.5068,0;0,-1.0057,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;.8679,.5079,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;;5.2154,.0028,0;2.6012,.5067,0;-2.3827,.368,0;7.5972,.3762,0;-2.3797,-.632,0;7.5965,-.6238,0;-3.2598,2.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5181,.8705,0;6.7315,.8768,0;-1.5304,3.8759,0;-3.2501,.8655,0;8.4636,.8756,0;-1.8928,2.5089,0;-2.8974,4.2382,0;-2.3951,3.3736,0;.8677,-2.0033,0;4.3417,-2.0068,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1206,0;.2092,4.3779,0;.8679,1.0079,0;4.3406,1.0094,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;8.0965,-.6242,0;7.0965,-.6235,0;7.5962,-1.1238,0;-3.511,3.3036,0;-3.0087,2.4389,0;-3.6922,2.6201,0;3.0309,1.7579,0;-1.5196,1.3705,0;6.7319,1.3768,0;-1.5318,4.3759,0;
Duplicates	CHEMBL106779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106779.sdf