CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199187_p0 (2542140)

Formula C₂₀H₂₇N₃O

MW 325.45

InChIKey JHKMYOWNYNDGJT-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

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 2.12

logP 3.177

PSA 37.39

MR 103.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.4744

PM7_Total_Energy_ev -3674.59726

PM7_Electronic_Energy_ev -30396.29227

PM7_Dipole_Debye 2.24341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 362.62

PM7_COSMO_Volue_cubic_ang 410.58

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.785937901774235

OPENEYE_Name 7-methyl-~{N}-(2-morpholinoethyl)-1,2,3,4-tetrahydroacridin-9-amine

SMILES c1cc2c(cc1C)c(c3c(n2)CCCC3)NCCN4CCOCC4

Canonical_SMILES Cc1ccc2c(c1)c(NCCN1CCOCC1)c1c(n2)CCCC1

InChI 1/C20H27N3O/c1-15-6-7-19-17(14-15)20(16-4-2-3-5-18(16)22-19)21-8-9-23-10-12-24-13-11-23/h6-7,14H,2-5,8-13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H27N3O/c1-15-6-7-19-17(14-15)20(16-4-2-3-5-18(16)22-19)21-8-9-23-10-12-24-13-11-23/h6-7,14H,2-5,8-13H2,1H3,(H,21,22)

AuxInfo 1/1/N:18,12,13,10,11,1,2,20,19,14,15,16,17,3,6,5,4,9,7,8,23,21,22,24/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;;s14;s15;s6;;s19;s7d9;s14s15s19;s8s20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:0,-1.0057,0;.8679,-1.5033,0;.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;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8688,3.2449,0;-.0053,4.7498,0;-1.7407,3.7452,0;-.8772,5.25,0;-.8675,.4975,0;.8618,3.2521,0;1.7292,2.7544,0;2.6038,-1.5046,0;-.0056,3.7497,0;2.5965,2.2567,0;-1.7493,4.7503,0;-.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;-.5456,2.8634,0;-1.1888,2.8607,0;.1649,5.2199,0;.4871,4.6633,0;-1.9095,3.2745,0;-2.2336,3.8288,0;-1.1981,5.6335,0;-.5561,5.6333,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;.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 CHEMBL5199187_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.sdf

Formula	C₂₀H₂₇N₃O
MW	325.45
InChIKey	JHKMYOWNYNDGJT-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
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	2.12
logP	3.177
PSA	37.39
MR	103.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.4744
PM7_Total_Energy_ev	-3674.59726
PM7_Electronic_Energy_ev	-30396.29227
PM7_Dipole_Debye	2.24341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	362.62
PM7_COSMO_Volue_cubic_ang	410.58
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.785937901774235
OPENEYE_Name	7-methyl-~{N}-(2-morpholinoethyl)-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1cc2c(cc1C)c(c3c(n2)CCCC3)NCCN4CCOCC4
Canonical_SMILES	Cc1ccc2c(c1)c(NCCN1CCOCC1)c1c(n2)CCCC1
InChI	1/C20H27N3O/c1-15-6-7-19-17(14-15)20(16-4-2-3-5-18(16)22-19)21-8-9-23-10-12-24-13-11-23/h6-7,14H,2-5,8-13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H27N3O/c1-15-6-7-19-17(14-15)20(16-4-2-3-5-18(16)22-19)21-8-9-23-10-12-24-13-11-23/h6-7,14H,2-5,8-13H2,1H3,(H,21,22)
AuxInfo	1/1/N:18,12,13,10,11,1,2,20,19,14,15,16,17,3,6,5,4,9,7,8,23,21,22,24/E:(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;;s14;s15;s6;;s19;s7d9;s14s15s19;s8s20;s16s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:0,-1.0057,0;.8679,-1.5033,0;.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;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-.8688,3.2449,0;-.0053,4.7498,0;-1.7407,3.7452,0;-.8772,5.25,0;-.8675,.4975,0;.8618,3.2521,0;1.7292,2.7544,0;2.6038,-1.5046,0;-.0056,3.7497,0;2.5965,2.2567,0;-1.7493,4.7503,0;-.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;-.5456,2.8634,0;-1.1888,2.8607,0;.1649,5.2199,0;.4871,4.6633,0;-1.9095,3.2745,0;-2.2336,3.8288,0;-1.1981,5.6335,0;-.5561,5.6333,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;.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	CHEMBL5199187_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199187_p0.sdf