CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185354_p0 (2527133)

Formula C₂₀H₂₅N₃O

MW 323.44

InChIKey YHAGFQQXUBFFNL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.2003

PSA 45.23

MR 102.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.30919

PM7_Total_Energy_ev -3648.40234

PM7_Electronic_Energy_ev -30547.30408

PM7_Dipole_Debye 7.20166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 346.31

PM7_COSMO_Volue_cubic_ang 401.24

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.7012001333333333

OPENEYE_Name ~{N}-[9-(1-piperidyl)-5,6,7,8-tetrahydroacridin-2-yl]acetamide

SMILES c1cc(cc2c1nc3c(c2N4CCCCC4)CCCC3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c(N1CCCCC1)c1c(n2)CCCC1

InChI 1/C20H25N3O/c1-14(24)21-15-9-10-19-17(13-15)20(23-11-5-2-6-12-23)16-7-3-4-8-18(16)22-19/h9-10,13H,2-8,11-12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H25N3O/c1-14(24)21-15-9-10-19-17(13-15)20(23-11-5-2-6-12-23)16-7-3-4-8-18(16)22-19/h9-10,13H,2-8,11-12H2,1H3,(H,21,24)

AuxInfo 1/1/N:20,15,13,14,16,17,11,12,2,1,18,19,3,10,8,5,4,9,6,7,23,21,22,24/E:(5,6)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;s5;s9;s11;s12s13;;s15;s15;s16;s17;s10;s6d9;s7s18s19;s8s10;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;-2.3827,.368,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;-2.3797,-.632,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5181,.8705,0;-3.2501,.8655,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;2.2691,4.6496,0;2.9111,4.6513,0;3.6288,4.2425,0;3.9527,3.6869,0;1.2327,3.6796,0;1.5536,4.237,0;3.9547,2.8558,0;3.6368,2.298,0;1.5561,2.2924,0;1.2352,2.8486,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;-1.5196,1.3705,0;

Duplicates CHEMBL5185354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.sdf

Formula	C₂₀H₂₅N₃O
MW	323.44
InChIKey	YHAGFQQXUBFFNL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.2003
PSA	45.23
MR	102.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.30919
PM7_Total_Energy_ev	-3648.40234
PM7_Electronic_Energy_ev	-30547.30408
PM7_Dipole_Debye	7.20166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	346.31
PM7_COSMO_Volue_cubic_ang	401.24
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.7012001333333333
OPENEYE_Name	~{N}-[9-(1-piperidyl)-5,6,7,8-tetrahydroacridin-2-yl]acetamide
SMILES	c1cc(cc2c1nc3c(c2N4CCCCC4)CCCC3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c(N1CCCCC1)c1c(n2)CCCC1
InChI	1/C20H25N3O/c1-14(24)21-15-9-10-19-17(13-15)20(23-11-5-2-6-12-23)16-7-3-4-8-18(16)22-19/h9-10,13H,2-8,11-12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H25N3O/c1-14(24)21-15-9-10-19-17(13-15)20(23-11-5-2-6-12-23)16-7-3-4-8-18(16)22-19/h9-10,13H,2-8,11-12H2,1H3,(H,21,24)
AuxInfo	1/1/N:20,15,13,14,16,17,11,12,2,1,18,19,3,10,8,5,4,9,6,7,23,21,22,24/E:(5,6)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;s5;s9;s11;s12s13;;s15;s15;s16;s17;s10;s6d9;s7s18s19;s8s10;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s23;/rC:.8679,-1.5033,0;0,-1.0057,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;;3.4738,-1.0059,0;-2.3827,.368,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;2.5912,4.2671,0;3.46,3.7719,0;1.725,3.7673,0;3.4627,2.7667,0;1.7277,2.7621,0;-2.3797,-.632,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5181,.8705,0;-3.2501,.8655,0;.8677,-2.0033,0;-.4326,-1.2564,0;.8679,1.0079,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3861,-1.4754,0;2.2691,4.6496,0;2.9111,4.6513,0;3.6288,4.2425,0;3.9527,3.6869,0;1.2327,3.6796,0;1.5536,4.237,0;3.9547,2.8558,0;3.6368,2.298,0;1.5561,2.2924,0;1.2352,2.8486,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;-1.5196,1.3705,0;
Duplicates	CHEMBL5185354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185354_p0.sdf