CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191997_p7 (2534351)

Formula C₁₉H₂₆N₃O

MW 312.43

InChIKey MBJMKYOQELUEKZ-ZUQRTCQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.4093

PSA 41.97

MR 97.8964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.59934

PM7_Total_Energy_ev -3530.268

PM7_Electronic_Energy_ev -28269.23051

PM7_Dipole_Debye 5.1057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 351.53

PM7_COSMO_Volue_cubic_ang 403.13

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -7.9115

PM7_Electronigativity_ev 7.9115

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 8.425337494952215

OPENEYE_Name (8-methyl-3-quinolyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1cc2cc(cnc2c(c1)C)C[NH2+]CC3(COC3)N4CCCC4

Canonical_SMILES Cc1cccc2c1ncc(c2)C[NH2+]CC1(COC1)N1CCCC1

InChI 1/C19H25N3O/c1-15-5-4-6-17-9-16(11-21-18(15)17)10-20-12-19(13-23-14-19)22-7-2-3-8-22/h4-6,9,11,20H,2-3,7-8,10,12-14H2,1H3/p+1/fC19H26N3O/h20H/q+1

InChI_3D 1S/C19H25N3O/c1-15-5-4-6-17-9-16(11-21-18(15)17)10-20-12-19(13-23-14-19)22-7-2-3-8-22/h4-6,9,11,20H,2-3,7-8,10,12-14H2,1H3/p+1

AuxInfo 1/1/N:17,10,11,1,3,2,12,13,4,18,5,19,14,15,7,8,6,9,16,22,20,21,23/E:(2,3)(7,8)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3;s4d5;s6s7;;s10;s10;s11;;;s14s15;s7;s8;s16;s5d9;s12s13s16;s18s19;s14s15;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,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;3.4805,-.0073,0;1.7414,1.0089,0;9.0295,.5608,0;8.1658,1.0677,0;8.8121,-.4152,0;7.4151,.4047,0;7.7965,-2.5315,0;6.4285,-2.8898,0;6.9333,-2.0267,0;.8707,3.2685,0;4.3437,-.5122,0;6.0701,-1.5219,0;2.6125,1.5125,0;7.8168,-.5161,0;5.2069,-1.017,0;7.2916,-3.3947,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.2366,1.0159,0;9.5037,.4021,0;7.7972,1.4055,0;8.4629,1.4699,0;9.3089,-.4713,0;8.8092,-.9152,0;6.9801,.1582,0;7.1248,.8118,0;8.0489,-2.0999,0;8.2281,-2.7839,0;6.1761,-3.3214,0;5.9969,-2.6374,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;4.0913,-.9438,0;4.5961,-.0806,0;6.3225,-1.0903,0;5.8177,-1.9535,0;4.9545,-1.4486,0;5.4593,-.5854,0;

Duplicates CHEMBL5191997_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.sdf

Formula	C₁₉H₂₆N₃O
MW	312.43
InChIKey	MBJMKYOQELUEKZ-ZUQRTCQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.4093
PSA	41.97
MR	97.8964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.59934
PM7_Total_Energy_ev	-3530.268
PM7_Electronic_Energy_ev	-28269.23051
PM7_Dipole_Debye	5.1057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	351.53
PM7_COSMO_Volue_cubic_ang	403.13
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-7.9115
PM7_Electronigativity_ev	7.9115
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	8.425337494952215
OPENEYE_Name	(8-methyl-3-quinolyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1cc2cc(cnc2c(c1)C)C[NH2+]CC3(COC3)N4CCCC4
Canonical_SMILES	Cc1cccc2c1ncc(c2)C[NH2+]CC1(COC1)N1CCCC1
InChI	1/C19H25N3O/c1-15-5-4-6-17-9-16(11-21-18(15)17)10-20-12-19(13-23-14-19)22-7-2-3-8-22/h4-6,9,11,20H,2-3,7-8,10,12-14H2,1H3/p+1/fC19H26N3O/h20H/q+1
InChI_3D	1S/C19H25N3O/c1-15-5-4-6-17-9-16(11-21-18(15)17)10-20-12-19(13-23-14-19)22-7-2-3-8-22/h4-6,9,11,20H,2-3,7-8,10,12-14H2,1H3/p+1
AuxInfo	1/1/N:17,10,11,1,3,2,12,13,4,18,5,19,14,15,7,8,6,9,16,22,20,21,23/E:(2,3)(7,8)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3;s4d5;s6s7;;s10;s10;s11;;;s14s15;s7;s8;s16;s5d9;s12s13s16;s18s19;s14s15;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,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;.8707,1.5185,0;3.4805,-.0073,0;1.7414,1.0089,0;9.0295,.5608,0;8.1658,1.0677,0;8.8121,-.4152,0;7.4151,.4047,0;7.7965,-2.5315,0;6.4285,-2.8898,0;6.9333,-2.0267,0;.8707,3.2685,0;4.3437,-.5122,0;6.0701,-1.5219,0;2.6125,1.5125,0;7.8168,-.5161,0;5.2069,-1.017,0;7.2916,-3.3947,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.2366,1.0159,0;9.5037,.4021,0;7.7972,1.4055,0;8.4629,1.4699,0;9.3089,-.4713,0;8.8092,-.9152,0;6.9801,.1582,0;7.1248,.8118,0;8.0489,-2.0999,0;8.2281,-2.7839,0;6.1761,-3.3214,0;5.9969,-2.6374,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;4.0913,-.9438,0;4.5961,-.0806,0;6.3225,-1.0903,0;5.8177,-1.9535,0;4.9545,-1.4486,0;5.4593,-.5854,0;
Duplicates	CHEMBL5191997_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p7.sdf