CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108165_m2 (8732)

Formula C₂₂H₂₀N₃O

MW 342.42

InChIKey QHGKRLDQSQSYLJ-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 198.70425

PM7_Total_Energy_ev -3818.91585

PM7_Electronic_Energy_ev -30823.18396

PM7_Dipole_Debye 9.9755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev -5.553

PM7_COSMO_Area_square_ang 364.99

PM7_COSMO_Volue_cubic_ang 413.52

PM7_Electron_Affinity_ev 5.553

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 5.148

PM7_Global_Hardness_ev 2.574

PM7_Global_Softness_ev 0.3885003885003885

PM7_Chemical_Potential_ev -8.127

PM7_Electronigativity_ev 8.127

PM7_Back_Donation_Energy_ev -0.6435

PM7_Electrophilicity_ev 12.829861888111887

OPENEYE_Name ~{N}-[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]acetamide

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C

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

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

AuxInfo 1/5/N:21,22,1,2,3,4,5,6,7,8,11,12,9,10,20,18,17,13,14,15,16,19,25,24,23,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;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:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3586,6.0246,0;6.4913,6.5223,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL108165_m2;CHEMBL1179982

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.sdf

Formula	C₂₂H₂₀N₃O
MW	342.42
InChIKey	QHGKRLDQSQSYLJ-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	198.70425
PM7_Total_Energy_ev	-3818.91585
PM7_Electronic_Energy_ev	-30823.18396
PM7_Dipole_Debye	9.9755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	-5.553
PM7_COSMO_Area_square_ang	364.99
PM7_COSMO_Volue_cubic_ang	413.52
PM7_Electron_Affinity_ev	5.553
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	5.148
PM7_Global_Hardness_ev	2.574
PM7_Global_Softness_ev	0.3885003885003885
PM7_Chemical_Potential_ev	-8.127
PM7_Electronigativity_ev	8.127
PM7_Back_Donation_Energy_ev	-0.6435
PM7_Electrophilicity_ev	12.829861888111887
OPENEYE_Name	~{N}-[4-[(10-methylacridin-10-ium-9-yl)amino]phenyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)Nc1c2ccccc2[n+](c2c1cccc2)C
InChI	1/C22H19N3O/c1-15(26)23-16-11-13-17(14-12-16)24-22-18-7-3-5-9-20(18)25(2)21-10-6-4-8-19(21)22/h3-14H,1-2H3,(H,23,26)/p+1/fC22H20N3O/h23-24H/q+1
InChI_3D	1S/C22H19N3O/c1-15(26)23-16-11-13-17(14-12-16)24-22-18-7-3-5-9-20(18)25(2)21-10-6-4-8-19(21)22/h3-14H,1-2H3,(H,23,26)/p+1
AuxInfo	1/5/N:21,22,1,2,3,4,5,6,7,8,11,12,9,10,20,18,17,13,14,15,16,19,25,24,23,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;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:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3586,6.0246,0;6.4913,6.5223,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2233,6.5269,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL108165_m2;CHEMBL1179982
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108165_m2.sdf