CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198356_p0 (2541277)

Formula C₁₇H₂₂N₂O₂

MW 286.37

InChIKey NOCWVPCPSNKNMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.046

PSA 34.59

MR 88.266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.15226

PM7_Total_Energy_ev -3346.6409

PM7_Electronic_Energy_ev -24735.37113

PM7_Dipole_Debye 3.33766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 330.06

PM7_COSMO_Volue_cubic_ang 361.59

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.8537706918641894

OPENEYE_Name 6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline

SMILES c1cc2cc(c(cc2nc1)OCCCN3CCCC3)OC

Canonical_SMILES COc1cc2cccnc2cc1OCCCN1CCCC1

InChI 1/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3

InChI_3D 1S/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3

AuxInfo 1/0/N:14,10,11,1,15,2,5,12,13,16,17,3,4,6,7,8,9,18,19,20,21/E:(2,3)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s6;s3;s4d8;;s10;s10;s11;;;s15;s15;d5s7;s12s13s16;s8s14;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:3.4805,-.0073,0;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;;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;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;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;

Duplicates CHEMBL5198356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.sdf

Formula	C₁₇H₂₂N₂O₂
MW	286.37
InChIKey	NOCWVPCPSNKNMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.046
PSA	34.59
MR	88.266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.15226
PM7_Total_Energy_ev	-3346.6409
PM7_Electronic_Energy_ev	-24735.37113
PM7_Dipole_Debye	3.33766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	330.06
PM7_COSMO_Volue_cubic_ang	361.59
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.8537706918641894
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline
SMILES	c1cc2cc(c(cc2nc1)OCCCN3CCCC3)OC
Canonical_SMILES	COc1cc2cccnc2cc1OCCCN1CCCC1
InChI	1/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3
InChI_3D	1S/C17H22N2O2/c1-20-16-12-14-6-4-7-18-15(14)13-17(16)21-11-5-10-19-8-2-3-9-19/h4,6-7,12-13H,2-3,5,8-11H2,1H3
AuxInfo	1/0/N:14,10,11,1,15,2,5,12,13,16,17,3,4,6,7,8,9,18,19,20,21/E:(2,3)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;d4s6;s3;s4d8;;s10;s10;s11;;;s15;s15;d5s7;s12s13s16;s8s14;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:3.4805,-.0073,0;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;;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;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;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;
Duplicates	CHEMBL5198356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198356_p0.sdf