CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107255 (7729)

Formula C₂₂H₂₀N₃O

MW 342.42

InChIKey UJNSTWRFAPLCKT-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 190.74044

PM7_Total_Energy_ev -3819.21305

PM7_Electronic_Energy_ev -31938.68556

PM7_Dipole_Debye 4.56914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.27

PM7_LUMO_Energy_ev -5.348

PM7_COSMO_Area_square_ang 354.38

PM7_COSMO_Volue_cubic_ang 417.41

PM7_Electron_Affinity_ev 5.348

PM7_Ionization_Energy_ev 11.27

PM7_Energy_Gap_ev 5.922

PM7_Global_Hardness_ev 2.961

PM7_Global_Softness_ev 0.33772374197906113

PM7_Chemical_Potential_ev -8.309

PM7_Electronigativity_ev 8.309

PM7_Back_Donation_Energy_ev -0.74025

PM7_Electrophilicity_ev 11.658135933806147

OPENEYE_Name ~{N}-[3-[(10-methylacridin-10-ium-9-yl)amino]phenyl]acetamide

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4cccc(c4)NC(=O)C

Canonical_SMILES CC(=O)Nc1cccc(c1)Nc1c2ccccc2[n+](c2c1cccc2)C

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

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

AuxInfo 1/5/N:21,22,1,2,3,4,5,11,10,6,7,8,9,12,20,18,17,13,14,15,16,19,25,24,23,26/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;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:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8447,3.1379,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9778,2.6393,0;5.8435,4.1431,0;4.1085,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;4.9754,4.6497,0;2.6012,.5067,0;5.8387,6.9008,0;6.7053,6.4018,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9732,6.3997,0;5.8374,7.9008,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2777,2.8878,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9784,2.1393,0;6.2769,4.3923,0;3.6744,4.3891,0;6.9548,6.8351,0;6.4558,5.9685,0;7.1386,6.1523,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;4.5399,6.6492,0;

Duplicates CHEMBL107255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.sdf

Formula	C₂₂H₂₀N₃O
MW	342.42
InChIKey	UJNSTWRFAPLCKT-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	190.74044
PM7_Total_Energy_ev	-3819.21305
PM7_Electronic_Energy_ev	-31938.68556
PM7_Dipole_Debye	4.56914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.27
PM7_LUMO_Energy_ev	-5.348
PM7_COSMO_Area_square_ang	354.38
PM7_COSMO_Volue_cubic_ang	417.41
PM7_Electron_Affinity_ev	5.348
PM7_Ionization_Energy_ev	11.27
PM7_Energy_Gap_ev	5.922
PM7_Global_Hardness_ev	2.961
PM7_Global_Softness_ev	0.33772374197906113
PM7_Chemical_Potential_ev	-8.309
PM7_Electronigativity_ev	8.309
PM7_Back_Donation_Energy_ev	-0.74025
PM7_Electrophilicity_ev	11.658135933806147
OPENEYE_Name	~{N}-[3-[(10-methylacridin-10-ium-9-yl)amino]phenyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4cccc(c4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cccc(c1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C22H19N3O/c1-15(26)23-16-8-7-9-17(14-16)24-22-18-10-3-5-12-20(18)25(2)21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,26)/p+1/fC22H20N3O/h23-24H/q+1
InChI_3D	1S/C22H19N3O/c1-15(26)23-16-8-7-9-17(14-16)24-22-18-10-3-5-12-20(18)25(2)21-13-6-4-11-19(21)22/h3-14H,1-2H3,(H,23,26)/p+1
AuxInfo	1/5/N:21,22,1,2,3,4,5,11,10,6,7,8,9,12,20,18,17,13,14,15,16,19,25,24,23,26/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;;d6;s7;d8s13;s9s14;s10d12;d11s12;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:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8447,3.1379,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9778,2.6393,0;5.8435,4.1431,0;4.1085,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;4.9754,4.6497,0;2.6012,.5067,0;5.8387,6.9008,0;6.7053,6.4018,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9732,6.3997,0;5.8374,7.9008,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2777,2.8878,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9784,2.1393,0;6.2769,4.3923,0;3.6744,4.3891,0;6.9548,6.8351,0;6.4558,5.9685,0;7.1386,6.1523,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;4.5399,6.6492,0;
Duplicates	CHEMBL107255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107255.sdf