CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105839 (6084)

Formula C₂₂H₂₀N₄O₃S

MW 420.49

InChIKey RGUBQQPDWQLBTP-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 5.7613

PSA 108.57

MR 121.375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.15782

PM7_Total_Energy_ev -4778.7114

PM7_Electronic_Energy_ev -39724.23141

PM7_Dipole_Debye 8.25035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -1.815

PM7_COSMO_Area_square_ang 415.49

PM7_COSMO_Volue_cubic_ang 481.56

PM7_Electron_Affinity_ev 1.815

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 6.438

PM7_Global_Hardness_ev 3.219

PM7_Global_Softness_ev 0.31065548306927615

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.80475

PM7_Electrophilicity_ev 3.936184529356943

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

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1

InChI 1/C22H20N4O3S/c1-14(27)23-17-11-12-21-19(13-17)22(18-5-3-4-6-20(18)25-21)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)/f/h23-24H

InChI_3D 1S/C22H20N4O3S/c1-14(27)23-17-11-12-21-19(13-17)22(18-5-3-4-6-20(18)25-21)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,4,7,8,9,10,6,5,11,20,16,17,18,12,13,14,15,19,25,24,23,26,27,28,29,30/E:(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;s20;;s14d15;s16s19;s18s20;s17;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;6.0824,1.5022,0;6.9488,2.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;5.2168,2.0028,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;7.1985,1.5684,0;6.6991,2.4348,0;7.382,2.2513,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.5146,.2519,0;-2.1823,4.7491,0;

Duplicates CHEMBL105839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.sdf

Formula	C₂₂H₂₀N₄O₃S
MW	420.49
InChIKey	RGUBQQPDWQLBTP-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	5.7613
PSA	108.57
MR	121.375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.15782
PM7_Total_Energy_ev	-4778.7114
PM7_Electronic_Energy_ev	-39724.23141
PM7_Dipole_Debye	8.25035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-1.815
PM7_COSMO_Area_square_ang	415.49
PM7_COSMO_Volue_cubic_ang	481.56
PM7_Electron_Affinity_ev	1.815
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	6.438
PM7_Global_Hardness_ev	3.219
PM7_Global_Softness_ev	0.31065548306927615
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.80475
PM7_Electrophilicity_ev	3.936184529356943
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]acridin-2-yl]acetamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
InChI	1/C22H20N4O3S/c1-14(27)23-17-11-12-21-19(13-17)22(18-5-3-4-6-20(18)25-21)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)/f/h23-24H
InChI_3D	1S/C22H20N4O3S/c1-14(27)23-17-11-12-21-19(13-17)22(18-5-3-4-6-20(18)25-21)24-15-7-9-16(10-8-15)26-30(2,28)29/h3-13,26H,1-2H3,(H,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,4,7,8,9,10,6,5,11,20,16,17,18,12,13,14,15,19,25,24,23,26,27,28,29,30/E:(7,8)(9,10)(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;s20;;s14d15;s16s19;s18s20;s17;d20;;;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;6.0824,1.5022,0;6.9488,2.0016,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;5.2168,2.0028,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;7.1985,1.5684,0;6.6991,2.4348,0;7.382,2.2513,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.5146,.2519,0;-2.1823,4.7491,0;
Duplicates	CHEMBL105839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105839.sdf