CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195846_p0 (2538580)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey QHYRXLJGNSPRGA-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.2094

PSA 60.61

MR 92.6704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.7088

PM7_Total_Energy_ev -3546.64799

PM7_Electronic_Energy_ev -27029.91675

PM7_Dipole_Debye 3.36339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 335.34

PM7_COSMO_Volue_cubic_ang 373.27

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.477847272727273

OPENEYE_Name 6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

SMILES c1cnc2cc(c(cc2c1N)OC)OCCCN3CCCC3

Canonical_SMILES COc1cc2c(N)ccnc2cc1OCCCN1CCCC1

InChI 1/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)

AuxInfo 1/1/N:14,10,11,15,1,4,12,13,16,17,2,3,5,7,6,8,9,20,18,19,21,22/E:(2,3)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;s10;s11;;;s15;s15;s4d6;s12s13s16;s7;s8s14;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-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;-.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;-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;3.0299,-1.7577,0;2.1639,-1.7529,0;

Duplicates CHEMBL5195846_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	QHYRXLJGNSPRGA-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.2094
PSA	60.61
MR	92.6704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.7088
PM7_Total_Energy_ev	-3546.64799
PM7_Electronic_Energy_ev	-27029.91675
PM7_Dipole_Debye	3.36339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	335.34
PM7_COSMO_Volue_cubic_ang	373.27
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.477847272727273
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILES	c1cnc2cc(c(cc2c1N)OC)OCCCN3CCCC3
Canonical_SMILES	COc1cc2c(N)ccnc2cc1OCCCN1CCCC1
InChI	1/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H23N3O2/c1-21-16-11-13-14(18)5-6-19-15(13)12-17(16)22-10-4-9-20-7-2-3-8-20/h5-6,11-12H,2-4,7-10H2,1H3,(H2,18,19)
AuxInfo	1/1/N:14,10,11,15,1,4,12,13,16,17,2,3,5,7,6,8,9,20,18,19,21,22/E:(2,3)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;s10;s10;s11;;;s15;s15;s4d6;s12s13s16;s7;s8s14;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;-.8638,-1.5013,0;-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;-.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;-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;3.0299,-1.7577,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5195846_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195846_p0.sdf