CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110181 (10994)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey VOPGXMXBUYZKQM-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

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 2.1

logP 5.5377

PSA 131.79

MR 121.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.66077

PM7_Total_Energy_ev -5073.64591

PM7_Electronic_Energy_ev -42976.83995

PM7_Dipole_Debye 3.85249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -2.235

PM7_COSMO_Area_square_ang 411.28

PM7_COSMO_Volue_cubic_ang 488.92

PM7_Electron_Affinity_ev 2.235

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 6.408

PM7_Global_Hardness_ev 3.204

PM7_Global_Softness_ev 0.3121098626716604

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -0.801

PM7_Electrophilicity_ev 4.616529494382022

OPENEYE_Name 9-[4-(methanesulfonamido)-3-methoxy-anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(c(c4)OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2C(=O)N

InChI 1/C22H20N4O4S/c1-30-19-12-13(10-11-18(19)26-31(2,28)29)24-20-14-6-3-4-9-17(14)25-21-15(20)7-5-8-16(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h24H,23H2

InChI_3D 1S/C22H20N4O4S/c1-30-19-12-13(10-11-18(19)26-31(2,28)29)24-20-14-6-3-4-9-17(14)25-21-15(20)7-5-8-16(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,24,25,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s14d15;s20;s16s18;s17;d20;;;s19s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/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;1.0765,3.3777,0;.2113,3.8791,0;.2107,1.874,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6586,3.3755,0;2.6012,.5067,0;-.6633,2.3703,0;4.3412,-2.5068,0;-2.3954,2.3682,0;-2.1692,6.2531,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-2.1726,4.2531,0;3.4746,-3.0059,0;-3.1709,5.2548,0;-1.1709,5.2514,0;-1.5287,1.8693,0;-2.1709,5.2531,0;-.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;1.5092,3.6282,0;.2114,4.3791,0;.2128,1.374,0;-2.1459,2.8015,0;-2.6448,1.9349,0;-2.8287,2.6177,0;-1.6692,6.2522,0;-2.1683,6.7531,0;-2.6692,6.254,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-2.6061,4.0038,0;

Duplicates CHEMBL110181;CHEMBL1202970_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	VOPGXMXBUYZKQM-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
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	2.1
logP	5.5377
PSA	131.79
MR	121.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.66077
PM7_Total_Energy_ev	-5073.64591
PM7_Electronic_Energy_ev	-42976.83995
PM7_Dipole_Debye	3.85249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-2.235
PM7_COSMO_Area_square_ang	411.28
PM7_COSMO_Volue_cubic_ang	488.92
PM7_Electron_Affinity_ev	2.235
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	6.408
PM7_Global_Hardness_ev	3.204
PM7_Global_Softness_ev	0.3121098626716604
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-0.801
PM7_Electrophilicity_ev	4.616529494382022
OPENEYE_Name	9-[4-(methanesulfonamido)-3-methoxy-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(c(c4)OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2C(=O)N
InChI	1/C22H20N4O4S/c1-30-19-12-13(10-11-18(19)26-31(2,28)29)24-20-14-6-3-4-9-17(14)25-21-15(20)7-5-8-16(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H20N4O4S/c1-30-19-12-13(10-11-18(19)26-31(2,28)29)24-20-14-6-3-4-9-17(14)25-21-15(20)7-5-8-16(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,16,11,12,13,14,17,19,18,15,20,24,25,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;;s14d15;s20;s16s18;s17;d20;;;s19s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/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;1.0765,3.3777,0;.2113,3.8791,0;.2107,1.874,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6586,3.3755,0;2.6012,.5067,0;-.6633,2.3703,0;4.3412,-2.5068,0;-2.3954,2.3682,0;-2.1692,6.2531,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-2.1726,4.2531,0;3.4746,-3.0059,0;-3.1709,5.2548,0;-1.1709,5.2514,0;-1.5287,1.8693,0;-2.1709,5.2531,0;-.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;1.5092,3.6282,0;.2114,4.3791,0;.2128,1.374,0;-2.1459,2.8015,0;-2.6448,1.9349,0;-2.8287,2.6177,0;-1.6692,6.2522,0;-2.1683,6.7531,0;-2.6692,6.254,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-2.6061,4.0038,0;
Duplicates	CHEMBL110181;CHEMBL1202970_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110181.sdf