CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192397_p7 (2534770)

Formula C₁₉H₂₇N₂O₂

MW 315.43

InChIKey IDRGIDQYSJXHPU-ZNXNIKGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.0034

PSA 46.79

MR 98.8987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.08379

PM7_Total_Energy_ev -3655.07072

PM7_Electronic_Energy_ev -29735.94697

PM7_Dipole_Debye 9.13419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.777

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 352.99

PM7_COSMO_Volue_cubic_ang 405.18

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 11.777

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -7.9085

PM7_Electronigativity_ev 7.9085

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 8.083801505751584

OPENEYE_Name 5-(isopropoxymethyl)-7-(piperidin-1-ium-1-ylmethyl)quinolin-8-ol

SMILES c1cc2c(cc(c(c2nc1)O)C[NH+]3CCCCC3)COC(C)C

Canonical_SMILES CC(OCc1cc(C[NH+]2CCCCC2)c(c2c1cccn2)O)C

InChI 1/C19H26N2O2/c1-14(2)23-13-16-11-15(12-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,11,14,22H,3-5,9-10,12-13H2,1-2H3/p+1/fC19H27N2O2/h21H/q+1

InChI_3D 1S/C19H26N2O2/c1-14(2)23-13-16-11-15(12-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,11,14,22H,3-5,9-10,12-13H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,10,11,12,1,2,4,13,14,3,17,18,19,7,6,5,8,9,20,21,22,23/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;;s7;s6;s15s16;d4s8;s13s14s17;s9;s18s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-3.0751,4.2653,0;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;.875,-4.4993,0;1.8739,-3.4982,0;-.8675,1.5063,0;.8718,-1.4993,0;.8739,-3.4993,0;2.6125,1.5125,0;-2.3856,2.3768,0;.8707,2.5185,0;.8728,-2.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.5081,4.5153,0;-2.905,4.7355,0;-2.0911,4.5955,0;-1.5974,4.1833,0;-4.1524,3.2505,0;-4.0404,3.8838,0;-1.3126,3.4025,0;-1.4216,2.7698,0;-3.3761,2.0562,0;-3.8671,2.4699,0;.375,-4.4998,0;1.375,-4.4988,0;.8755,-4.9993,0;1.8744,-3.9982,0;1.8734,-2.9982,0;2.3739,-3.4977,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.3739,-3.4998,0;.4377,2.7685,0;-2.5571,1.9072,0;

Duplicates CHEMBL5192397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.sdf

Formula	C₁₉H₂₇N₂O₂
MW	315.43
InChIKey	IDRGIDQYSJXHPU-ZNXNIKGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.0034
PSA	46.79
MR	98.8987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.08379
PM7_Total_Energy_ev	-3655.07072
PM7_Electronic_Energy_ev	-29735.94697
PM7_Dipole_Debye	9.13419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.777
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	352.99
PM7_COSMO_Volue_cubic_ang	405.18
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	11.777
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-7.9085
PM7_Electronigativity_ev	7.9085
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	8.083801505751584
OPENEYE_Name	5-(isopropoxymethyl)-7-(piperidin-1-ium-1-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)C[NH+]3CCCCC3)COC(C)C
Canonical_SMILES	CC(OCc1cc(C[NH+]2CCCCC2)c(c2c1cccn2)O)C
InChI	1/C19H26N2O2/c1-14(2)23-13-16-11-15(12-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,11,14,22H,3-5,9-10,12-13H2,1-2H3/p+1/fC19H27N2O2/h21H/q+1
InChI_3D	1S/C19H26N2O2/c1-14(2)23-13-16-11-15(12-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,11,14,22H,3-5,9-10,12-13H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,10,11,12,1,2,4,13,14,3,17,18,19,7,6,5,8,9,20,21,22,23/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;;s7;s6;s15s16;d4s8;s13s14s17;s9;s18s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-3.0751,4.2653,0;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;.875,-4.4993,0;1.8739,-3.4982,0;-.8675,1.5063,0;.8718,-1.4993,0;.8739,-3.4993,0;2.6125,1.5125,0;-2.3856,2.3768,0;.8707,2.5185,0;.8728,-2.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.5081,4.5153,0;-2.905,4.7355,0;-2.0911,4.5955,0;-1.5974,4.1833,0;-4.1524,3.2505,0;-4.0404,3.8838,0;-1.3126,3.4025,0;-1.4216,2.7698,0;-3.3761,2.0562,0;-3.8671,2.4699,0;.375,-4.4998,0;1.375,-4.4988,0;.8755,-4.9993,0;1.8744,-3.9982,0;1.8734,-2.9982,0;2.3739,-3.4977,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.3739,-3.4998,0;.4377,2.7685,0;-2.5571,1.9072,0;
Duplicates	CHEMBL5192397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192397_p7.sdf