CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188113_p7 (2530058)

Formula C₁₉H₂₆N₃O₂

MW 328.43

InChIKey DBHZQSHREXRVMR-SDPOJFLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.1095

PSA 51.2

MR 99.4224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.91395

PM7_Total_Energy_ev -3825.02489

PM7_Electronic_Energy_ev -30231.6976

PM7_Dipole_Debye 5.28412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -4.22

PM7_COSMO_Area_square_ang 363.93

PM7_COSMO_Volue_cubic_ang 417.2

PM7_Electron_Affinity_ev 4.22

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -7.8125

PM7_Electronigativity_ev 7.8125

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 8.494802540013918

OPENEYE_Name (6-methoxy-3-quinolyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1cc(cc2c1ncc(c2)C[NH2+]CC3(COC3)N4CCCC4)OC

Canonical_SMILES COc1ccc2c(c1)cc(cn2)C[NH2+]CC1(COC1)N1CCCC1

InChI 1/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3/p+1/fC19H26N3O2/h20H/q+1

InChI_3D 1S/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3/p+1

AuxInfo 1/1/N:17,10,11,2,1,12,13,3,4,18,5,19,14,15,7,6,9,8,16,22,20,21,24,23/E:(2,3)(6,7)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3d5;s1s6;s2d4;;s10;s10;s11;;;s14s15;;s7;s16;s5d8;s12s13s16;s18s19;s14s15;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;9.6769,.1822,0;8.8132,.6891,0;9.4595,-.7938,0;8.0625,.026,0;8.4439,-2.9102,0;7.0759,-3.2685,0;7.5807,-2.4054,0;-1.732,-.0025,0;4.3437,-.5122,0;6.0701,-1.5219,0;2.6125,1.5125,0;8.4642,-.8947,0;5.2069,-1.017,0;7.939,-3.7733,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;9.884,.6373,0;10.1511,.0234,0;8.4446,1.0269,0;9.1103,1.0912,0;9.9563,-.85,0;9.4566,-1.2938,0;7.6275,-.2204,0;7.7722,.4331,0;8.6963,-2.4786,0;8.8755,-3.1626,0;6.8235,-3.7001,0;6.6443,-3.0161,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.5961,-.0805,0;4.0913,-.9438,0;5.8177,-1.9535,0;6.3225,-1.0903,0;5.4593,-.5854,0;4.9545,-1.4486,0;

Duplicates CHEMBL5188113_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.sdf

Formula	C₁₉H₂₆N₃O₂
MW	328.43
InChIKey	DBHZQSHREXRVMR-SDPOJFLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.1095
PSA	51.2
MR	99.4224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.91395
PM7_Total_Energy_ev	-3825.02489
PM7_Electronic_Energy_ev	-30231.6976
PM7_Dipole_Debye	5.28412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-4.22
PM7_COSMO_Area_square_ang	363.93
PM7_COSMO_Volue_cubic_ang	417.2
PM7_Electron_Affinity_ev	4.22
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-7.8125
PM7_Electronigativity_ev	7.8125
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	8.494802540013918
OPENEYE_Name	(6-methoxy-3-quinolyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1cc(cc2c1ncc(c2)C[NH2+]CC3(COC3)N4CCCC4)OC
Canonical_SMILES	COc1ccc2c(c1)cc(cn2)C[NH2+]CC1(COC1)N1CCCC1
InChI	1/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3/p+1/fC19H26N3O2/h20H/q+1
InChI_3D	1S/C19H25N3O2/c1-23-17-4-5-18-16(9-17)8-15(11-21-18)10-20-12-19(13-24-14-19)22-6-2-3-7-22/h4-5,8-9,11,20H,2-3,6-7,10,12-14H2,1H3/p+1
AuxInfo	1/1/N:17,10,11,2,1,12,13,3,4,18,5,19,14,15,7,6,9,8,16,22,20,21,24,23/E:(2,3)(6,7)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3d5;s1s6;s2d4;;s10;s10;s11;;;s14s15;;s7;s16;s5d8;s12s13s16;s18s19;s14s15;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s22;s22;/rC:.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;9.6769,.1822,0;8.8132,.6891,0;9.4595,-.7938,0;8.0625,.026,0;8.4439,-2.9102,0;7.0759,-3.2685,0;7.5807,-2.4054,0;-1.732,-.0025,0;4.3437,-.5122,0;6.0701,-1.5219,0;2.6125,1.5125,0;8.4642,-.8947,0;5.2069,-1.017,0;7.939,-3.7733,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;9.884,.6373,0;10.1511,.0234,0;8.4446,1.0269,0;9.1103,1.0912,0;9.9563,-.85,0;9.4566,-1.2938,0;7.6275,-.2204,0;7.7722,.4331,0;8.6963,-2.4786,0;8.8755,-3.1626,0;6.8235,-3.7001,0;6.6443,-3.0161,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;4.5961,-.0805,0;4.0913,-.9438,0;5.8177,-1.9535,0;6.3225,-1.0903,0;5.4593,-.5854,0;4.9545,-1.4486,0;
Duplicates	CHEMBL5188113_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188113_p7.sdf