CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190574_p0 (2532808)

Formula C₃₃H₃₈N₄O

MW 506.69

InChIKey YVJWHVGEUVPHDJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.311

PSA 40.63

MR 165.014

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.51535

PM7_Total_Energy_ev -5604.92895

PM7_Electronic_Energy_ev -54621.67859

PM7_Dipole_Debye 3.34355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.25

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 548.36

PM7_COSMO_Volue_cubic_ang 642.48

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.25

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.743528672032193

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

SMILES c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCNc4c5ccccc5nc6c4CCCC6

Canonical_SMILES Cc1c(cccc1N1CCN(CC1)CCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1

InChI 1/C33H38N4O/c1-25-31(16-9-17-32(25)38-24-26-10-3-2-4-11-26)37-22-20-36(21-23-37)19-18-34-33-27-12-5-7-14-29(27)35-30-15-8-6-13-28(30)33/h2-5,7,9-12,14,16-17H,6,8,13,15,18-24H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H38N4O/c1-25-31(16-9-17-32(25)38-24-26-10-3-2-4-11-26)37-22-20-36(21-23-37)19-18-34-33-27-12-5-7-14-29(27)35-30-15-8-6-13-28(30)33/h2-5,7,9-12,14,16-17H,6,8,13,15,18-24H2,1H3,(H,34,35)

AuxInfo 1/1/N:30,1,3,4,2,24,5,25,6,8,9,7,22,10,23,11,12,33,32,28,29,26,27,31,16,15,13,14,17,21,18,20,19,37,34,36,35,38/E:(3,4)(10,11)(20,21)(22,23)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;d7;;d8s9;;d10s13;s11d16;s13d14;d12s16;s14;s14;s21;s22;s23s24;;;s26;s27;s16;s15;;s32;s17d21;s18s26s27;s28s29s32;s19s33;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:-6.9757,9.748,0;;-6.1132,10.2541,0;-6.9745,8.748,0;0,-1.0057,0;-4.3515,5.2407,0;.8679,.5079,0;-5.2406,9.7551,0;-6.1019,8.249,0;.8679,-1.5033,0;-3.4819,4.7468,0;-4.3556,6.2459,0;1.7358,0,0;3.4735,.0022,0;-5.2305,8.75,0;-2.6206,6.2531,0;1.7371,-1.0057,0;-2.6165,5.2479,0;2.6012,.5067,0;-3.4902,6.7572,0;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;-1.1061,7.1298,0;-4.3624,8.2536,0;.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;-3.4943,7.7572,0;-7.4097,9.9963,0;-.4337,.2487,0;-6.1159,10.7541,0;-7.4068,8.4969,0;-.4326,-1.2564,0;-4.7831,4.9883,0;.8679,1.0079,0;-4.8093,10.0082,0;-6.1013,7.749,0;.8677,-2.0033,0;-3.4799,4.2468,0;-4.7904,6.4928,0;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,-.9188,0;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;-1.3566,7.5626,0;-.8556,6.6971,0;-.6734,7.3804,0;-4.1142,8.6876,0;-4.6106,7.8196,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;

Duplicates CHEMBL5190574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.sdf

Formula	C₃₃H₃₈N₄O
MW	506.69
InChIKey	YVJWHVGEUVPHDJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.311
PSA	40.63
MR	165.014
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.51535
PM7_Total_Energy_ev	-5604.92895
PM7_Electronic_Energy_ev	-54621.67859
PM7_Dipole_Debye	3.34355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.25
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	548.36
PM7_COSMO_Volue_cubic_ang	642.48
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.25
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.743528672032193
OPENEYE_Name	~{N}-[2-[4-(3-benzyloxy-2-methyl-phenyl)piperazin-1-yl]ethyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCNc4c5ccccc5nc6c4CCCC6
Canonical_SMILES	Cc1c(cccc1N1CCN(CC1)CCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1
InChI	1/C33H38N4O/c1-25-31(16-9-17-32(25)38-24-26-10-3-2-4-11-26)37-22-20-36(21-23-37)19-18-34-33-27-12-5-7-14-29(27)35-30-15-8-6-13-28(30)33/h2-5,7,9-12,14,16-17H,6,8,13,15,18-24H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H38N4O/c1-25-31(16-9-17-32(25)38-24-26-10-3-2-4-11-26)37-22-20-36(21-23-37)19-18-34-33-27-12-5-7-14-29(27)35-30-15-8-6-13-28(30)33/h2-5,7,9-12,14,16-17H,6,8,13,15,18-24H2,1H3,(H,34,35)
AuxInfo	1/1/N:30,1,3,4,2,24,5,25,6,8,9,7,22,10,23,11,12,33,32,28,29,26,27,31,16,15,13,14,17,21,18,20,19,37,34,36,35,38/E:(3,4)(10,11)(20,21)(22,23)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;d7;;d8s9;;d10s13;s11d16;s13d14;d12s16;s14;s14;s21;s22;s23s24;;;s26;s27;s16;s15;;s32;s17d21;s18s26s27;s28s29s32;s19s33;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:-6.9757,9.748,0;;-6.1132,10.2541,0;-6.9745,8.748,0;0,-1.0057,0;-4.3515,5.2407,0;.8679,.5079,0;-5.2406,9.7551,0;-6.1019,8.249,0;.8679,-1.5033,0;-3.4819,4.7468,0;-4.3556,6.2459,0;1.7358,0,0;3.4735,.0022,0;-5.2305,8.75,0;-2.6206,6.2531,0;1.7371,-1.0057,0;-2.6165,5.2479,0;2.6012,.5067,0;-3.4902,6.7572,0;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;-1.1061,7.1298,0;-4.3624,8.2536,0;.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;-3.4943,7.7572,0;-7.4097,9.9963,0;-.4337,.2487,0;-6.1159,10.7541,0;-7.4068,8.4969,0;-.4326,-1.2564,0;-4.7831,4.9883,0;.8679,1.0079,0;-4.8093,10.0082,0;-6.1013,7.749,0;.8677,-2.0033,0;-3.4799,4.2468,0;-4.7904,6.4928,0;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,-.9188,0;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;-1.3566,7.5626,0;-.8556,6.6971,0;-.6734,7.3804,0;-4.1142,8.6876,0;-4.6106,7.8196,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;
Duplicates	CHEMBL5190574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190574_p0.sdf