CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188693 (2530685)

Formula C₁₈H₂₂N₂O₃

MW 314.38

InChIKey FQXHUCLYJQTRTL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.3803

PSA 60.45

MR 89.4227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.44239

PM7_Total_Energy_ev -3765.63544

PM7_Electronic_Energy_ev -27916.76212

PM7_Dipole_Debye 5.27159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 355.9

PM7_COSMO_Volue_cubic_ang 385.72

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.0936686719263644

OPENEYE_Name ~{N}-cyclopentyl-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide

SMILES c1cc(cc2c1nc(cc2OCC(=O)NC3CCCC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(OCC(=O)NC1CCCC1)cc(n2)C

InChI 1/C18H22N2O3/c1-12-9-17(15-10-14(22-2)7-8-16(15)19-12)23-11-18(21)20-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H22N2O3/c1-12-9-17(15-10-14(22-2)7-8-16(15)19-12)23-11-18(21)20-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:16,17,11,12,13,14,2,1,4,3,18,9,15,7,5,6,8,10,19,20,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;s11;s11;s12;s13s14;s9;;s10;s6d9;s10s15;d10;s7s17;s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;8.1094,-2.1019,0;8.3139,-3.0825,0;7.1142,-1.9911,0;7.4411,-3.5796,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.6069,-2.052,0;8.1122,-1.6019,0;8.5149,-3.5403,0;8.7901,-2.9301,0;7.2208,-1.5026,0;6.6394,-1.8345,0;7.0667,-3.9111,0;7.7321,-3.9862,0;6.4073,-3.3055,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;

Duplicates CHEMBL5188693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.sdf

Formula	C₁₈H₂₂N₂O₃
MW	314.38
InChIKey	FQXHUCLYJQTRTL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.3803
PSA	60.45
MR	89.4227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.44239
PM7_Total_Energy_ev	-3765.63544
PM7_Electronic_Energy_ev	-27916.76212
PM7_Dipole_Debye	5.27159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	355.9
PM7_COSMO_Volue_cubic_ang	385.72
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.0936686719263644
OPENEYE_Name	~{N}-cyclopentyl-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide
SMILES	c1cc(cc2c1nc(cc2OCC(=O)NC3CCCC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(OCC(=O)NC1CCCC1)cc(n2)C
InChI	1/C18H22N2O3/c1-12-9-17(15-10-14(22-2)7-8-16(15)19-12)23-11-18(21)20-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H22N2O3/c1-12-9-17(15-10-14(22-2)7-8-16(15)19-12)23-11-18(21)20-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:16,17,11,12,13,14,2,1,4,3,18,9,15,7,5,6,8,10,19,20,21,22,23/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;s11;s11;s12;s13s14;s9;;s10;s6d9;s10s15;d10;s7s17;s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;8.1094,-2.1019,0;8.3139,-3.0825,0;7.1142,-1.9911,0;7.4411,-3.5796,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.6069,-2.052,0;8.1122,-1.6019,0;8.5149,-3.5403,0;8.7901,-2.9301,0;7.2208,-1.5026,0;6.6394,-1.8345,0;7.0667,-3.9111,0;7.7321,-3.9862,0;6.4073,-3.3055,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;
Duplicates	CHEMBL5188693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188693.sdf