CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188928_p0 (2530938)

Formula C₂₁H₂₉N₃

MW 323.48

InChIKey GHXSXRQVSCGYBK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.3307

PSA 28.16

MR 106.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.96618

PM7_Total_Energy_ev -3529.64129

PM7_Electronic_Energy_ev -30165.00324

PM7_Dipole_Debye 4.23877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 371.72

PM7_COSMO_Volue_cubic_ang 417.14

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.6991203918535707

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

SMILES c1cc2c(cc1C)c(c3c(n2)CCCC3)NCCN4CCCCC4

Canonical_SMILES Cc1ccc2c(c1)c(NCCN1CCCCC1)c1c(n2)CCCC1

InChI 1/C21H29N3/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)22-11-14-24-12-5-2-6-13-24/h9-10,15H,2-8,11-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H29N3/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)22-11-14-24-12-5-2-6-13-24/h9-10,15H,2-8,11-14H2,1H3,(H,22,23)

AuxInfo 1/1/N:19,14,12,13,15,16,10,11,1,2,21,17,18,20,3,6,5,4,9,7,8,24,22,23/E:(5,6)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;s14;s14;s15;s16;s6;;s20;s7d9;s17s18s20;s8s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/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;-1.7493,4.7503,0;-.886,5.2551,0;-1.7495,3.7503,0;-.0142,4.7549,0;-.8777,3.25,0;-.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;-.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;-2.2415,4.6626,0;-1.922,5.2195,0;-1.2092,5.6367,0;-.566,5.6393,0;-1.9197,3.2801,0;-2.242,3.8367,0;.1547,5.2255,0;.4788,4.6713,0;-.5567,2.8666,0;-1.1988,2.8667,0;-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 CHEMBL5188928_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.sdf

Formula	C₂₁H₂₉N₃
MW	323.48
InChIKey	GHXSXRQVSCGYBK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.3307
PSA	28.16
MR	106.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.96618
PM7_Total_Energy_ev	-3529.64129
PM7_Electronic_Energy_ev	-30165.00324
PM7_Dipole_Debye	4.23877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	371.72
PM7_COSMO_Volue_cubic_ang	417.14
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.6991203918535707
OPENEYE_Name	7-methyl-~{N}-[2-(1-piperidyl)ethyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1cc2c(cc1C)c(c3c(n2)CCCC3)NCCN4CCCCC4
Canonical_SMILES	Cc1ccc2c(c1)c(NCCN1CCCCC1)c1c(n2)CCCC1
InChI	1/C21H29N3/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)22-11-14-24-12-5-2-6-13-24/h9-10,15H,2-8,11-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H29N3/c1-16-9-10-20-18(15-16)21(17-7-3-4-8-19(17)23-20)22-11-14-24-12-5-2-6-13-24/h9-10,15H,2-8,11-14H2,1H3,(H,22,23)
AuxInfo	1/1/N:19,14,12,13,15,16,10,11,1,2,21,17,18,20,3,6,5,4,9,7,8,24,22,23/E:(5,6)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;s4d5;s5;s5;s9;s10;s11s12;;s14;s14;s15;s16;s6;;s20;s7d9;s17s18s20;s8s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/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;-1.7493,4.7503,0;-.886,5.2551,0;-1.7495,3.7503,0;-.0142,4.7549,0;-.8777,3.25,0;-.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;-.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;-2.2415,4.6626,0;-1.922,5.2195,0;-1.2092,5.6367,0;-.566,5.6393,0;-1.9197,3.2801,0;-2.242,3.8367,0;.1547,5.2255,0;.4788,4.6713,0;-.5567,2.8666,0;-1.1988,2.8667,0;-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	CHEMBL5188928_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188928_p0.sdf