CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198724_p0 (2541651)

Formula C₂₇H₃₄N₄

MW 414.59

InChIKey RWHDNJUCQNGPQG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.6005

PSA 31.4

MR 138.284

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.94413

PM7_Total_Energy_ev -4519.41531

PM7_Electronic_Energy_ev -41853.64102

PM7_Dipole_Debye 3.09996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 465.12

PM7_COSMO_Volue_cubic_ang 533.79

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.7209030585962655

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine

SMILES c1ccc(cc1)CN2CCN(CC2)CCNc3c4cc(ccc4nc5c3CCCC5)C

Canonical_SMILES Cc1ccc2c(c1)c(NCCN1CCN(CC1)Cc1ccccc1)c1c(n2)CCCC1

InChI 1/C27H34N4/c1-21-11-12-26-24(19-21)27(23-9-5-6-10-25(23)29-26)28-13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H34N4/c1-21-11-12-26-24(19-21)27(23-9-5-6-10-25(23)29-26)28-13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1H3,(H,28,29)

AuxInfo 1/1/N:24,1,2,3,18,19,4,5,16,17,6,7,27,26,22,23,20,21,8,25,12,11,10,9,15,13,14,31,28,30,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d8;s7d9;s9d10;s10;s10;s15;s16;s17s18;;;s20;s21;s12;s11;;s26;s13d15;s20s21s25;s22s23s26;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-5.2276,6.7461,0;-4.3643,7.2509,0;-5.2278,5.7461,0;-3.4925,6.7507,0;-4.3559,5.2458,0;0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;-3.4838,5.7456,0;;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8858,5.2549,0;-1.7492,3.7502,0;-.014,4.7547,0;-.8774,3.25,0;-.8675,.4975,0;-2.6165,5.2479,0;.8618,3.2521,0;1.7292,2.7544,0;2.6038,-1.5046,0;-1.7491,4.7502,0;-.0056,3.7497,0;2.5965,2.2567,0;-5.6613,6.9949,0;-4.3664,7.7509,0;-5.6605,5.4955,0;-3.0609,7.0031,0;-4.3561,4.7458,0;-.4326,-1.2564,0;.8677,-2.0033,0;.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;-1.2089,5.6365,0;-.5658,5.6391,0;-1.9194,3.2801,0;-2.2417,3.8366,0;.1548,5.2253,0;.4789,4.6711,0;-.5565,2.8666,0;-1.1985,2.8667,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;-2.3676,5.6816,0;-2.8653,4.8142,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5079,0;

Duplicates CHEMBL5198724_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.sdf

Formula	C₂₇H₃₄N₄
MW	414.59
InChIKey	RWHDNJUCQNGPQG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.6005
PSA	31.4
MR	138.284
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.94413
PM7_Total_Energy_ev	-4519.41531
PM7_Electronic_Energy_ev	-41853.64102
PM7_Dipole_Debye	3.09996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	465.12
PM7_COSMO_Volue_cubic_ang	533.79
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.7209030585962655
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-yl)ethyl]-7-methyl-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1ccc(cc1)CN2CCN(CC2)CCNc3c4cc(ccc4nc5c3CCCC5)C
Canonical_SMILES	Cc1ccc2c(c1)c(NCCN1CCN(CC1)Cc1ccccc1)c1c(n2)CCCC1
InChI	1/C27H34N4/c1-21-11-12-26-24(19-21)27(23-9-5-6-10-25(23)29-26)28-13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H34N4/c1-21-11-12-26-24(19-21)27(23-9-5-6-10-25(23)29-26)28-13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-4,7-8,11-12,19H,5-6,9-10,13-18,20H2,1H3,(H,28,29)
AuxInfo	1/1/N:24,1,2,3,18,19,4,5,16,17,6,7,27,26,22,23,20,21,8,25,12,11,10,9,15,13,14,31,28,30,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;;d4s5;s6d8;s7d9;s9d10;s10;s10;s15;s16;s17s18;;;s20;s21;s12;s11;;s26;s13d15;s20s21s25;s22s23s26;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-5.2276,6.7461,0;-4.3643,7.2509,0;-5.2278,5.7461,0;-3.4925,6.7507,0;-4.3559,5.2458,0;0,-1.0057,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;3.4735,.0022,0;-3.4838,5.7456,0;;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8858,5.2549,0;-1.7492,3.7502,0;-.014,4.7547,0;-.8774,3.25,0;-.8675,.4975,0;-2.6165,5.2479,0;.8618,3.2521,0;1.7292,2.7544,0;2.6038,-1.5046,0;-1.7491,4.7502,0;-.0056,3.7497,0;2.5965,2.2567,0;-5.6613,6.9949,0;-4.3664,7.7509,0;-5.6605,5.4955,0;-3.0609,7.0031,0;-4.3561,4.7458,0;-.4326,-1.2564,0;.8677,-2.0033,0;.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;-1.2089,5.6365,0;-.5658,5.6391,0;-1.9194,3.2801,0;-2.2417,3.8366,0;.1548,5.2253,0;.4789,4.6711,0;-.5565,2.8666,0;-1.1985,2.8667,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;-2.3676,5.6816,0;-2.8653,4.8142,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5079,0;
Duplicates	CHEMBL5198724_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198724_p0.sdf