CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190715_s0_p0 (2532966)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey HQZGAUZNJLVVJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.8486

PSA 49.25

MR 99.746

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.34444

PM7_Total_Energy_ev -3592.85161

PM7_Electronic_Energy_ev -29375.56942

PM7_Dipole_Debye 4.41637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 334.89

PM7_COSMO_Volue_cubic_ang 394.94

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.260081632653061

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

SMILES c1cc2ccc(c(c2nc1)O)C(c3ccncc3)N4CCCCC4

Canonical_SMILES Oc1c(ccc2c1nccc2)[C@@H](c1ccncc1)N1CCCCC1

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

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/t19-/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.7803,3.75,0;-3.9172,4.255,0;-4.7802,2.7499,0;-3.0452,3.755,0;-3.9082,2.2499,0;-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;-5.2725,3.6621,0;-4.9531,4.2191,0;-4.2404,4.6365,0;-3.5973,4.6393,0;-4.9503,2.2797,0;-5.2727,2.8362,0;-2.8765,4.2257,0;-2.5522,3.6716,0;-3.5872,1.8666,0;-4.2292,1.8666,0;-1.2694,2.3132,0;.4377,2.7685,0;

Duplicates CHEMBL5190715_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	HQZGAUZNJLVVJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.8486
PSA	49.25
MR	99.746
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.34444
PM7_Total_Energy_ev	-3592.85161
PM7_Electronic_Energy_ev	-29375.56942
PM7_Dipole_Debye	4.41637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	334.89
PM7_COSMO_Volue_cubic_ang	394.94
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.260081632653061
OPENEYE_Name	7-[(~{R})-1-piperidyl(4-pyridyl)methyl]quinolin-8-ol
SMILES	c1cc2ccc(c(c2nc1)O)C(c3ccncc3)N4CCCCC4
Canonical_SMILES	Oc1c(ccc2c1nccc2)[C@@H](c1ccncc1)N1CCCCC1
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
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/t19-/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.7803,3.75,0;-3.9172,4.255,0;-4.7802,2.7499,0;-3.0452,3.755,0;-3.9082,2.2499,0;-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;-5.2725,3.6621,0;-4.9531,4.2191,0;-4.2404,4.6365,0;-3.5973,4.6393,0;-4.9503,2.2797,0;-5.2727,2.8362,0;-2.8765,4.2257,0;-2.5522,3.6716,0;-3.5872,1.8666,0;-4.2292,1.8666,0;-1.2694,2.3132,0;.4377,2.7685,0;
Duplicates	CHEMBL5190715_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190715_s0_p0.sdf