CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191997_p0 (2534350)

Formula C₁₉H₂₅N₃O

MW 311.43

InChIKey MBJMKYOQELUEKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.8264

PSA 37.39

MR 96.6387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.4661

PM7_Total_Energy_ev -3523.19412

PM7_Electronic_Energy_ev -27731.72785

PM7_Dipole_Debye 4.73962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 354.35

PM7_COSMO_Volue_cubic_ang 398.35

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.9836953065859197

OPENEYE_Name 1-(8-methyl-3-quinolyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine

SMILES c1cc2cc(cnc2c(c1)C)CNCC3(COC3)N4CCCC4

Canonical_SMILES Cc1cccc2c1ncc(c2)CNCC1(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.6632,-2.2663,0;8.7938,-2.7635,0;9.4567,-1.2879,0;8.0506,-2.0921,0;8.4649,.8397,0;7.1011,1.2133,0;7.5962,.3446,0;.8707,3.2685,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;8.4626,-1.1758,0;5.2069,-1.017,0;7.9698,1.7084,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.8651,-2.7237,0;10.1391,-2.1129,0;8.4214,-3.0971,0;9.0864,-3.1689,0;9.9542,-1.2374,0;9.4595,-.7879,0;7.6184,-1.8407,0;7.7558,-2.4959,0;8.7125,.4053,0;8.8993,1.0873,0;6.8535,1.6478,0;6.6667,.9658,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;4.5961,-.0806,0;4.0913,-.9438,0;6.3233,-.9563,0;5.8282,-.0875,0;5.2041,-1.517,0;

Duplicates CHEMBL5191997_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.sdf

Formula	C₁₉H₂₅N₃O
MW	311.43
InChIKey	MBJMKYOQELUEKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.8264
PSA	37.39
MR	96.6387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.4661
PM7_Total_Energy_ev	-3523.19412
PM7_Electronic_Energy_ev	-27731.72785
PM7_Dipole_Debye	4.73962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	354.35
PM7_COSMO_Volue_cubic_ang	398.35
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.9836953065859197
OPENEYE_Name	1-(8-methyl-3-quinolyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1cc2cc(cnc2c(c1)C)CNCC3(COC3)N4CCCC4
Canonical_SMILES	Cc1cccc2c1ncc(c2)CNCC1(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.6632,-2.2663,0;8.7938,-2.7635,0;9.4567,-1.2879,0;8.0506,-2.0921,0;8.4649,.8397,0;7.1011,1.2133,0;7.5962,.3446,0;.8707,3.2685,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;8.4626,-1.1758,0;5.2069,-1.017,0;7.9698,1.7084,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.8651,-2.7237,0;10.1391,-2.1129,0;8.4214,-3.0971,0;9.0864,-3.1689,0;9.9542,-1.2374,0;9.4595,-.7879,0;7.6184,-1.8407,0;7.7558,-2.4959,0;8.7125,.4053,0;8.8993,1.0873,0;6.8535,1.6478,0;6.6667,.9658,0;.3707,3.2685,0;1.3707,3.2685,0;.8707,3.7685,0;4.5961,-.0806,0;4.0913,-.9438,0;6.3233,-.9563,0;5.8282,-.0875,0;5.2041,-1.517,0;
Duplicates	CHEMBL5191997_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191997_p0.sdf