CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107211 (7674)

Formula C₂₂H₂₀N₄O₃S

MW 420.49

InChIKey GJSWYLROTGZYES-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 5.8375

PSA 122.56

MR 120.123

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.77428

PM7_Total_Energy_ev -4778.8354

PM7_Electronic_Energy_ev -39901.32233

PM7_Dipole_Debye 2.47022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -2.149

PM7_COSMO_Area_square_ang 405

PM7_COSMO_Volue_cubic_ang 474.95

PM7_Electron_Affinity_ev 2.149

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 6.409

PM7_Global_Hardness_ev 3.2045

PM7_Global_Softness_ev 0.31206116398814165

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -0.801125

PM7_Electrophilicity_ev 4.4718305897956

OPENEYE_Name 9-[4-(methanesulfonamido)-2-methyl-anilino]acridine-4-carboxamide

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4C)NS(=O)(=O)C

Canonical_SMILES Cc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N)NS(=O)(=O)C

InChI 1/C22H20N4O3S/c1-13-12-14(26-30(2,28)29)10-11-18(13)24-20-15-6-3-4-9-19(15)25-21-16(20)7-5-8-17(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h24H,23H2

InChI_3D 1S/C22H20N4O3S/c1-13-12-14(26-30(2,28)29)10-11-18(13)24-20-15-6-3-4-9-19(15)25-21-16(20)7-5-8-17(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,14,17,11,12,13,18,15,19,16,20,24,25,23,26,27,28,29,30/E:(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;s10;d7s11;s12s13;s8d10;s9d14;s11d12;s13;s14;;s15d16;s20;s18s19;s17;d20;;;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;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;4.3412,-2.5068,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-1.5304,3.8759,0;3.4746,-3.0059,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.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;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL107211;CHEMBL1204313_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.sdf

Formula	C₂₂H₂₀N₄O₃S
MW	420.49
InChIKey	GJSWYLROTGZYES-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	5.8375
PSA	122.56
MR	120.123
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.77428
PM7_Total_Energy_ev	-4778.8354
PM7_Electronic_Energy_ev	-39901.32233
PM7_Dipole_Debye	2.47022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-2.149
PM7_COSMO_Area_square_ang	405
PM7_COSMO_Volue_cubic_ang	474.95
PM7_Electron_Affinity_ev	2.149
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	6.409
PM7_Global_Hardness_ev	3.2045
PM7_Global_Softness_ev	0.31206116398814165
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-0.801125
PM7_Electrophilicity_ev	4.4718305897956
OPENEYE_Name	9-[4-(methanesulfonamido)-2-methyl-anilino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C(=O)N)Nc4ccc(cc4C)NS(=O)(=O)C
Canonical_SMILES	Cc1cc(ccc1Nc1c2ccccc2nc2c1cccc2C(=O)N)NS(=O)(=O)C
InChI	1/C22H20N4O3S/c1-13-12-14(26-30(2,28)29)10-11-18(13)24-20-15-6-3-4-9-19(15)25-21-16(20)7-5-8-17(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h24H,23H2
InChI_3D	1S/C22H20N4O3S/c1-13-12-14(26-30(2,28)29)10-11-18(13)24-20-15-6-3-4-9-19(15)25-21-16(20)7-5-8-17(21)22(23)27/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,14,17,11,12,13,18,15,19,16,20,24,25,23,26,27,28,29,30/E:(28,29)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;s10;d7s11;s12s13;s8d10;s9d14;s11d12;s13;s14;;s15d16;s20;s18s19;s17;d20;;;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;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;1.0807,2.3776,0;2.6012,.5067,0;4.3412,-2.5068,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;5.2067,-3.0077,0;2.5985,1.5067,0;-1.5304,3.8759,0;3.4746,-3.0059,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.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;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;5.2062,-3.5077,0;5.6399,-2.7581,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL107211;CHEMBL1204313_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107211.sdf