CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198328_p7 (2541245)

Formula C₁₈H₂₅N₂O₂

MW 301.41

InChIKey QPMKGHCNJSRHSS-UHEFWQLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

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 2.41

logP 3.4708

PSA 46.79

MR 94.0917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.00588

PM7_Total_Energy_ev -3505.00048

PM7_Electronic_Energy_ev -27722.67777

PM7_Dipole_Debye 4.33451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.706

PM7_LUMO_Energy_ev -4.074

PM7_COSMO_Area_square_ang 336.01

PM7_COSMO_Volue_cubic_ang 382.37

PM7_Electron_Affinity_ev 4.074

PM7_Ionization_Energy_ev 11.706

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -7.89

PM7_Electronigativity_ev 7.89

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 8.156721698113207

OPENEYE_Name 5-(methoxymethyl)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]quinolin-8-ol

SMILES c1cc2c(cc(c(c2nc1)O)C[NH+]3CCC(CC3)C)COC

Canonical_SMILES COCc1cc(C[N@@H+]2CC[C@H](CC2)C)c(c2c1cccn2)O

InChI 1/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3/p+1/fC18H25N2O2/h20H/q+1

InChI_3D 1S/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,10,11,4,12,13,3,17,18,14,7,6,5,8,9,19,20,21,22/E:(5,6)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;;s10;s11;s10s11;s14;;s7;s6;d4s8;s12s13s17;s9;s16s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s20;/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;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;-3.0751,4.2653,0;-4.5907,5.1403,0;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;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;-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;-2.905,4.7355,0;-4.8407,4.7073,0;-4.3407,5.5733,0;-5.0237,5.3903,0;1.3739,-3.4988,0;.3739,-3.4998,0;.8744,-3.9993,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;-2.5571,1.9072,0;

Duplicates CHEMBL5198328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.sdf

Formula	C₁₈H₂₅N₂O₂
MW	301.41
InChIKey	QPMKGHCNJSRHSS-UHEFWQLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
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	2.41
logP	3.4708
PSA	46.79
MR	94.0917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.00588
PM7_Total_Energy_ev	-3505.00048
PM7_Electronic_Energy_ev	-27722.67777
PM7_Dipole_Debye	4.33451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.706
PM7_LUMO_Energy_ev	-4.074
PM7_COSMO_Area_square_ang	336.01
PM7_COSMO_Volue_cubic_ang	382.37
PM7_Electron_Affinity_ev	4.074
PM7_Ionization_Energy_ev	11.706
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-7.89
PM7_Electronigativity_ev	7.89
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	8.156721698113207
OPENEYE_Name	5-(methoxymethyl)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)C[NH+]3CCC(CC3)C)COC
Canonical_SMILES	COCc1cc(C[N@@H+]2CC[C@H](CC2)C)c(c2c1cccn2)O
InChI	1/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3/p+1/fC18H25N2O2/h20H/q+1
InChI_3D	1S/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,10,11,4,12,13,3,17,18,14,7,6,5,8,9,19,20,21,22/E:(5,6)(8,9)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;;s10;s11;s10s11;s14;;s7;s6;d4s8;s12s13s17;s9;s16s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s20;/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;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;-3.0751,4.2653,0;-4.5907,5.1403,0;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;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;-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;-2.905,4.7355,0;-4.8407,4.7073,0;-4.3407,5.5733,0;-5.0237,5.3903,0;1.3739,-3.4988,0;.3739,-3.4998,0;.8744,-3.9993,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;-2.5571,1.9072,0;
Duplicates	CHEMBL5198328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p7.sdf