CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190715_s0_p7 (2532967)

Formula C₂₀H₂₂N₃O

MW 320.41

InChIKey HQZGAUZNJLVVJU-GRUYQEMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 4.0628

PSA 50.45

MR 100.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.32032

PM7_Total_Energy_ev -3600.44643

PM7_Electronic_Energy_ev -29816.82042

PM7_Dipole_Debye 7.29334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.878

PM7_LUMO_Energy_ev -4.138

PM7_COSMO_Area_square_ang 335.16

PM7_COSMO_Volue_cubic_ang 397.54

PM7_Electron_Affinity_ev 4.138

PM7_Ionization_Energy_ev 11.878

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -8.008

PM7_Electronigativity_ev 8.008

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 8.285279586563307

OPENEYE_Name 7-[(~{R})-piperidin-1-ium-1-yl(4-pyridyl)methyl]quinolin-8-ol

SMILES c1cc2ccc(c(c2nc1)O)C(c3ccncc3)[NH+]4CCCCC4

Canonical_SMILES Oc1c2ncccc2ccc1[C@H]([NH+]1CCCCC1)c1ccncc1

InChI 1/C20H21N3O/c24-20-17(7-6-15-5-4-10-22-18(15)20)19(16-8-11-21-12-9-16)23-13-2-1-3-14-23/h4-12,19,24H,1-3,13-14H2/p+1/fC20H22N3O/h23H/q+1

InChI_3D 1S/C20H21N3O/c24-20-17(7-6-15-5-4-10-22-18(15)20)19(16-8-11-21-12-9-16)23-13-2-1-3-14-23/h4-12,19,24H,1-3,13-14H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,18,19,10,12,11,13,20,14,21,22,23,24/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;s4;s5d6;d10;d11s13;;s15;s15;s16;s17;s11s12;s8d9;d7s13;s18s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s23;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-1.8836,-.5018,0;-3.3887,.3612,0;3.4848,1.0014,0;-2.3836,-1.3738,0;-3.8887,-.5108,0;1.7371,0,0;0,1.0089,0;-2.3886,.3613,0;1.7414,1.0089,0;.8707,1.5185,0;-3.7257,4.6384,0;-2.7402,4.4686,0;-4.37,3.8735,0;-2.3955,3.5243,0;-4.0253,2.9293,0;-1.5181,1.8794,0;-3.3887,-1.3828,0;2.6125,1.5125,0;-3.0363,2.7499,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.3836,-.4996,0;-3.6393,.7939,0;3.9191,1.2491,0;-2.131,-1.8054,0;-4.3887,-.5108,0;-4.1588,4.8884,0;-3.5556,5.1086,0;-2.7417,4.9686,0;-2.248,4.5564,0;-4.803,3.6235,0;-4.691,4.2569,0;-1.9632,3.7756,0;-2.0722,3.1429,0;-4.0267,2.4293,0;-4.5178,2.843,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;

Duplicates CHEMBL5190715_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.sdf

Formula	C₂₀H₂₂N₃O
MW	320.41
InChIKey	HQZGAUZNJLVVJU-GRUYQEMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	4.0628
PSA	50.45
MR	100.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.32032
PM7_Total_Energy_ev	-3600.44643
PM7_Electronic_Energy_ev	-29816.82042
PM7_Dipole_Debye	7.29334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.878
PM7_LUMO_Energy_ev	-4.138
PM7_COSMO_Area_square_ang	335.16
PM7_COSMO_Volue_cubic_ang	397.54
PM7_Electron_Affinity_ev	4.138
PM7_Ionization_Energy_ev	11.878
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-8.008
PM7_Electronigativity_ev	8.008
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	8.285279586563307
OPENEYE_Name	7-[(~{R})-piperidin-1-ium-1-yl(4-pyridyl)methyl]quinolin-8-ol
SMILES	c1cc2ccc(c(c2nc1)O)C(c3ccncc3)[NH+]4CCCCC4
Canonical_SMILES	Oc1c2ncccc2ccc1[C@H]([NH+]1CCCCC1)c1ccncc1
InChI	1/C20H21N3O/c24-20-17(7-6-15-5-4-10-22-18(15)20)19(16-8-11-21-12-9-16)23-13-2-1-3-14-23/h4-12,19,24H,1-3,13-14H2/p+1/fC20H22N3O/h23H/q+1
InChI_3D	1S/C20H21N3O/c24-20-17(7-6-15-5-4-10-22-18(15)20)19(16-8-11-21-12-9-16)23-13-2-1-3-14-23/h4-12,19,24H,1-3,13-14H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,18,19,10,12,11,13,20,14,21,22,23,24/E:(2,3)(8,9)(11,12)(13,14)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;s4;s5d6;d10;d11s13;;s15;s15;s16;s17;s11s12;s8d9;d7s13;s18s19s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s23;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;-1.8836,-.5018,0;-3.3887,.3612,0;3.4848,1.0014,0;-2.3836,-1.3738,0;-3.8887,-.5108,0;1.7371,0,0;0,1.0089,0;-2.3886,.3613,0;1.7414,1.0089,0;.8707,1.5185,0;-3.7257,4.6384,0;-2.7402,4.4686,0;-4.37,3.8735,0;-2.3955,3.5243,0;-4.0253,2.9293,0;-1.5181,1.8794,0;-3.3887,-1.3828,0;2.6125,1.5125,0;-3.0363,2.7499,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.3836,-.4996,0;-3.6393,.7939,0;3.9191,1.2491,0;-2.131,-1.8054,0;-4.3887,-.5108,0;-4.1588,4.8884,0;-3.5556,5.1086,0;-2.7417,4.9686,0;-2.248,4.5564,0;-4.803,3.6235,0;-4.691,4.2569,0;-1.9632,3.7756,0;-2.0722,3.1429,0;-4.0267,2.4293,0;-4.5178,2.843,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;
Duplicates	CHEMBL5190715_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p7.sdf