CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185503_p7 (2527291)

Formula C₁₉H₂₄N₃O₂

MW 326.42

InChIKey ODICAYAMQUQPSL-JMCGCWTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.4657

PSA 55.71

MR 100.109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.92844

PM7_Total_Energy_ev -3800.79848

PM7_Electronic_Energy_ev -31134.0841

PM7_Dipole_Debye 5.37197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.817

PM7_LUMO_Energy_ev -5.099

PM7_COSMO_Area_square_ang 340.6

PM7_COSMO_Volue_cubic_ang 394.69

PM7_Electron_Affinity_ev 5.099

PM7_Ionization_Energy_ev 11.817

PM7_Energy_Gap_ev 6.718

PM7_Global_Hardness_ev 3.359

PM7_Global_Softness_ev 0.29770765108663294

PM7_Chemical_Potential_ev -8.458

PM7_Electronigativity_ev 8.458

PM7_Back_Donation_Energy_ev -0.83975

PM7_Electrophilicity_ev 10.648669842214945

OPENEYE_Name ~{N}-(9-morpholino-5,6,7,8-tetrahydroacridin-10-ium-2-yl)acetamide

SMILES c1cc(cc2c1[nH+]c3c(c2N4CCOCC4)CCCC3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c(N1CCOCC1)c1c([nH+]2)CCCC1

InChI 1/C19H23N3O2/c1-13(23)20-14-6-7-18-16(12-14)19(22-8-10-24-11-9-22)15-4-2-3-5-17(15)21-18/h6-7,12H,2-5,8-11H2,1H3,(H,20,23)/p+1/fC19H24N3O2/h20-21H/q+1

InChI_3D 1S/C19H23N3O2/c1-13(23)20-14-6-7-18-16(12-14)19(22-8-10-24-11-9-22)15-4-2-3-5-17(15)21-18/h6-7,12H,2-5,8-11H2,1H3,(H,20,23)/p+1

AuxInfo 1/1/N:19,13,14,11,12,2,1,15,16,17,18,3,10,8,5,4,9,6,7,22,20,21,23,24/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;s5;s9;s11;s12s13;;;s15;s16;s10;s6d9;s7s15s16;s8s10;d10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s20;/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;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;-2.3797,-.632,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5181,.8705,0;-3.2501,.8655,0;2.5912,4.2671,0;.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;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;-1.5196,1.3705,0;2.6033,-2.0046,0;

Duplicates CHEMBL5185503_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.sdf

Formula	C₁₉H₂₄N₃O₂
MW	326.42
InChIKey	ODICAYAMQUQPSL-JMCGCWTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.4657
PSA	55.71
MR	100.109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.92844
PM7_Total_Energy_ev	-3800.79848
PM7_Electronic_Energy_ev	-31134.0841
PM7_Dipole_Debye	5.37197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.817
PM7_LUMO_Energy_ev	-5.099
PM7_COSMO_Area_square_ang	340.6
PM7_COSMO_Volue_cubic_ang	394.69
PM7_Electron_Affinity_ev	5.099
PM7_Ionization_Energy_ev	11.817
PM7_Energy_Gap_ev	6.718
PM7_Global_Hardness_ev	3.359
PM7_Global_Softness_ev	0.29770765108663294
PM7_Chemical_Potential_ev	-8.458
PM7_Electronigativity_ev	8.458
PM7_Back_Donation_Energy_ev	-0.83975
PM7_Electrophilicity_ev	10.648669842214945
OPENEYE_Name	~{N}-(9-morpholino-5,6,7,8-tetrahydroacridin-10-ium-2-yl)acetamide
SMILES	c1cc(cc2c1[nH+]c3c(c2N4CCOCC4)CCCC3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c(N1CCOCC1)c1c([nH+]2)CCCC1
InChI	1/C19H23N3O2/c1-13(23)20-14-6-7-18-16(12-14)19(22-8-10-24-11-9-22)15-4-2-3-5-17(15)21-18/h6-7,12H,2-5,8-11H2,1H3,(H,20,23)/p+1/fC19H24N3O2/h20-21H/q+1
InChI_3D	1S/C19H23N3O2/c1-13(23)20-14-6-7-18-16(12-14)19(22-8-10-24-11-9-22)15-4-2-3-5-17(15)21-18/h6-7,12H,2-5,8-11H2,1H3,(H,20,23)/p+1
AuxInfo	1/1/N:19,13,14,11,12,2,1,15,16,17,18,3,10,8,5,4,9,6,7,22,20,21,23,24/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;s5;s9;s11;s12s13;;;s15;s16;s10;s6d9;s7s15s16;s8s10;d10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s22;s20;/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;1.7277,2.7519,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;-2.3797,-.632,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.5181,.8705,0;-3.2501,.8655,0;2.5912,4.2671,0;.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;1.5589,2.2812,0;1.235,2.8369,0;3.9549,2.8442,0;3.634,2.2868,0;1.233,3.668,0;1.5509,4.2258,0;3.6316,4.2313,0;3.9525,3.6752,0;-2.8797,-.6335,0;-1.8797,-.6305,0;-2.3783,-1.132,0;-1.5196,1.3705,0;2.6033,-2.0046,0;
Duplicates	CHEMBL5185503_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185503_p7.sdf