CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191872_p0 (2534213)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey IIBHWWPTPAITJL-UHFFFAOYNA-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 -17.15304

PM7_Total_Energy_ev -3546.39172

PM7_Electronic_Energy_ev -27238.55109

PM7_Dipole_Debye 3.8926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 333.72

PM7_COSMO_Volue_cubic_ang 382.87

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 2.691368807893677

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

SMILES c1c2cc(c(cc2ncc1N)OCCCN3CCCC3)OC

Canonical_SMILES COc1cc2cc(N)cnc2cc1OCCCN1CCCC1

InChI 1/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3

InChI_3D 1S/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3

AuxInfo 1/0/N:14,10,11,15,12,13,16,17,1,2,3,4,5,7,6,8,9,20,18,19,21,22/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;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:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;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;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.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;4.7781,-.2646,0;4.3409,-1.0121,0;

Duplicates CHEMBL5191872_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	IIBHWWPTPAITJL-UHFFFAOYNA-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	-17.15304
PM7_Total_Energy_ev	-3546.39172
PM7_Electronic_Energy_ev	-27238.55109
PM7_Dipole_Debye	3.8926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	333.72
PM7_COSMO_Volue_cubic_ang	382.87
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	2.691368807893677
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-3-amine
SMILES	c1c2cc(c(cc2ncc1N)OCCCN3CCCC3)OC
Canonical_SMILES	COc1cc2cc(N)cnc2cc1OCCCN1CCCC1
InChI	1/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3
InChI_3D	1S/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3
AuxInfo	1/0/N:14,10,11,15,12,13,16,17,1,2,3,4,5,7,6,8,9,20,18,19,21,22/E:(2,3)(5,6)/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;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:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;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;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.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;4.7781,-.2646,0;4.3409,-1.0121,0;
Duplicates	CHEMBL5191872_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p0.sdf