CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106589 (6962)

Formula C₂₂H₂₀N₃O

MW 342.42

InChIKey AJILMOOTMGLEHE-JRTSLOQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.6655

PSA 45.01

MR 108.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.97536

PM7_Total_Energy_ev -3819.15598

PM7_Electronic_Energy_ev -31024.50785

PM7_Dipole_Debye 8.13364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -5.347

PM7_COSMO_Area_square_ang 364.36

PM7_COSMO_Volue_cubic_ang 413.53

PM7_Electron_Affinity_ev 5.347

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 6.035

PM7_Global_Hardness_ev 3.0175

PM7_Global_Softness_ev 0.33140016570008285

PM7_Chemical_Potential_ev -8.3645

PM7_Electronigativity_ev 8.3645

PM7_Back_Donation_Energy_ev -0.754375

PM7_Electrophilicity_ev 11.59318314001657

OPENEYE_Name ~{N}-(9-anilino-10-methyl-acridin-10-ium-3-yl)acetamide

SMILES c1ccc(cc1)Nc2c3ccccc3[n+](c4c2ccc(c4)NC(=O)C)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccccc2)cccc1

InChI 1/C22H19N3O/c1-15(26)23-17-12-13-19-21(14-17)25(2)20-11-7-6-10-18(20)22(19)24-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,24,26)/p+1/fC22H20N3O/h23-24H/q+1

InChI_3D 1S/C22H19N3O/c1-15(26)23-17-12-13-19-21(14-17)25(2)20-11-7-6-10-18(20)22(19)24-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,24,26)/p+1

AuxInfo 1/6/N:21,22,1,4,5,2,3,9,10,6,8,11,7,12,20,17,18,13,14,15,16,19,25,24,23,26/E:(4,5)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s20;;s15d16s22;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;s25;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9489,-.0071,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;6.0808,-2.0062,0;

Duplicates CHEMBL106589

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.sdf

Formula	C₂₂H₂₀N₃O
MW	342.42
InChIKey	AJILMOOTMGLEHE-JRTSLOQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.6655
PSA	45.01
MR	108.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.97536
PM7_Total_Energy_ev	-3819.15598
PM7_Electronic_Energy_ev	-31024.50785
PM7_Dipole_Debye	8.13364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-5.347
PM7_COSMO_Area_square_ang	364.36
PM7_COSMO_Volue_cubic_ang	413.53
PM7_Electron_Affinity_ev	5.347
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	6.035
PM7_Global_Hardness_ev	3.0175
PM7_Global_Softness_ev	0.33140016570008285
PM7_Chemical_Potential_ev	-8.3645
PM7_Electronigativity_ev	8.3645
PM7_Back_Donation_Energy_ev	-0.754375
PM7_Electrophilicity_ev	11.59318314001657
OPENEYE_Name	~{N}-(9-anilino-10-methyl-acridin-10-ium-3-yl)acetamide
SMILES	c1ccc(cc1)Nc2c3ccccc3[n+](c4c2ccc(c4)NC(=O)C)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccccc2)cccc1
InChI	1/C22H19N3O/c1-15(26)23-17-12-13-19-21(14-17)25(2)20-11-7-6-10-18(20)22(19)24-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,24,26)/p+1/fC22H20N3O/h23-24H/q+1
InChI_3D	1S/C22H19N3O/c1-15(26)23-17-12-13-19-21(14-17)25(2)20-11-7-6-10-18(20)22(19)24-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,24,26)/p+1
AuxInfo	1/6/N:21,22,1,4,5,2,3,9,10,6,8,11,7,12,20,17,18,13,14,15,16,19,25,24,23,26/E:(4,5)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s20;;s15d16s22;s17s19;s18s20;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s24;s25;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9489,-.0071,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;6.0808,-2.0062,0;
Duplicates	CHEMBL106589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106589.sdf