CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191130_p0 (2533417)

Formula C₁₉H₂₅N₃O₄

MW 359.42

InChIKey ILYMMKKJPARSNU-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 2.6155

PSA 83.92

MR 104.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.33417

PM7_Total_Energy_ev -4409.99513

PM7_Electronic_Energy_ev -34456.41335

PM7_Dipole_Debye 1.97098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 388.8

PM7_COSMO_Volue_cubic_ang 431.98

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 2.4879305174441395

OPENEYE_Name 2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]amino]acetic acid

SMILES c1cnc2cc(c(cc2c1NCC(=O)O)OC)OCCCN3CCCC3

Canonical_SMILES COc1cc2c(ccnc2cc1OCCCN1CCCC1)NCC(=O)O

InChI 1/C19H25N3O4/c1-25-17-11-14-15(21-13-19(23)24)5-6-20-16(14)12-18(17)26-10-4-9-22-7-2-3-8-22/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,20,21)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H25N3O4/c1-25-17-11-14-15(21-13-19(23)24)5-6-20-16(14)12-18(17)26-10-4-9-22-7-2-3-8-22/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:15,11,12,17,1,4,13,14,18,19,2,3,16,5,7,6,8,9,10,20,22,21,23,24,25,26/E:(2,3)(7,8)(23,24)/F:15,11,12,17,1,4,13,14,18,19,2,3,16,5,7,6,8,9,10,20,22,21,24,23,25,26/E:(2,3)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;;s10;;s17;s17;s4d6;s13s14s18;s7s16;d10;s10;s8s15;s9s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3248,-2.5149,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;3.4615,-2.0101,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;2.5983,-1.5053,0;4.3192,-3.5149,0;5.1936,-2.0198,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2091,-2.4417,0;3.714,-1.5785,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1639,-1.7529,0;5.6252,-2.2722,0;

Duplicates CHEMBL5191130_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.sdf

Formula	C₁₉H₂₅N₃O₄
MW	359.42
InChIKey	ILYMMKKJPARSNU-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	2.6155
PSA	83.92
MR	104.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.33417
PM7_Total_Energy_ev	-4409.99513
PM7_Electronic_Energy_ev	-34456.41335
PM7_Dipole_Debye	1.97098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	388.8
PM7_COSMO_Volue_cubic_ang	431.98
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	2.4879305174441395
OPENEYE_Name	2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]amino]acetic acid
SMILES	c1cnc2cc(c(cc2c1NCC(=O)O)OC)OCCCN3CCCC3
Canonical_SMILES	COc1cc2c(ccnc2cc1OCCCN1CCCC1)NCC(=O)O
InChI	1/C19H25N3O4/c1-25-17-11-14-15(21-13-19(23)24)5-6-20-16(14)12-18(17)26-10-4-9-22-7-2-3-8-22/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,20,21)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H25N3O4/c1-25-17-11-14-15(21-13-19(23)24)5-6-20-16(14)12-18(17)26-10-4-9-22-7-2-3-8-22/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:15,11,12,17,1,4,13,14,18,19,2,3,16,5,7,6,8,9,10,20,22,21,23,24,25,26/E:(2,3)(7,8)(23,24)/F:15,11,12,17,1,4,13,14,18,19,2,3,16,5,7,6,8,9,10,20,22,21,24,23,25,26/E:(2,3)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;;s10;;s17;s17;s4d6;s13s14s18;s7s16;d10;s10;s8s15;s9s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s24;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3248,-2.5149,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;3.4615,-2.0101,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;2.5983,-1.5053,0;4.3192,-3.5149,0;5.1936,-2.0198,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2091,-2.4417,0;3.714,-1.5785,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1639,-1.7529,0;5.6252,-2.2722,0;
Duplicates	CHEMBL5191130_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191130_p0.sdf