CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189686 (2531785)

Formula C₁₉H₁₉NO₂

MW 293.36

InChIKey WTMOYXHRFDECNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.601

PSA 31.35

MR 88.828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.66182

PM7_Total_Energy_ev -3365.99868

PM7_Electronic_Energy_ev -23951.47645

PM7_Dipole_Debye 2.78776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 338.55

PM7_COSMO_Volue_cubic_ang 365.07

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.203550444618805

OPENEYE_Name 2-[(3-isopropoxyphenoxy)methyl]quinoline

SMILES c1ccc2c(c1)ccc(n2)COc3cccc(c3)OC(C)C

Canonical_SMILES CC(Oc1cccc(c1)OCc1ccc2c(n1)cccc2)C

InChI 1/C19H19NO2/c1-14(2)22-18-8-5-7-17(12-18)21-13-16-11-10-15-6-3-4-9-19(15)20-16/h3-12,14H,13H2,1-2H3

InChI_3D 1S/C19H19NO2/c1-14(2)22-18-8-5-7-17(12-18)21-13-16-11-10-15-6-3-4-9-19(15)20-16/h3-12,14H,13H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,7,8,6,5,9,10,18,19,11,15,13,14,12,20,21,22/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;d4s5;d6s11;s7d10;d8s10;s9;;;s15;s16s17;s12d15;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;0,1.0089,0;7.8205,1.4808,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9549,1.9817,0;7.8166,.4756,0;3.4805,-.0073,0;6.0816,.4823,0;1.7371,0,0;1.7414,1.0089,0;6.0855,1.4875,0;6.9471,-.0287,0;3.4848,1.0014,0;8.6714,-2.0354,0;7.304,-2.3961,0;4.3535,1.4968,0;7.8073,-1.5321,0;2.6125,1.5125,0;5.2222,1.9921,0;6.9432,-1.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2541,1.7297,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9569,2.4817,0;8.2494,.2252,0;3.9121,-.2597,0;5.6469,.2353,0;8.9231,-1.6034,0;8.4197,-2.4675,0;9.1034,-2.2871,0;6.8719,-2.1445,0;7.736,-2.6478,0;7.0523,-2.8282,0;4.1058,1.9311,0;4.6012,1.0624,0;8.059,-1.1,0;

Duplicates CHEMBL5189686

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.sdf

Formula	C₁₉H₁₉NO₂
MW	293.36
InChIKey	WTMOYXHRFDECNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.601
PSA	31.35
MR	88.828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.66182
PM7_Total_Energy_ev	-3365.99868
PM7_Electronic_Energy_ev	-23951.47645
PM7_Dipole_Debye	2.78776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	338.55
PM7_COSMO_Volue_cubic_ang	365.07
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.203550444618805
OPENEYE_Name	2-[(3-isopropoxyphenoxy)methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3cccc(c3)OC(C)C
Canonical_SMILES	CC(Oc1cccc(c1)OCc1ccc2c(n1)cccc2)C
InChI	1/C19H19NO2/c1-14(2)22-18-8-5-7-17(12-18)21-13-16-11-10-15-6-3-4-9-19(15)20-16/h3-12,14H,13H2,1-2H3
InChI_3D	1S/C19H19NO2/c1-14(2)22-18-8-5-7-17(12-18)21-13-16-11-10-15-6-3-4-9-19(15)20-16/h3-12,14H,13H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,7,8,6,5,9,10,18,19,11,15,13,14,12,20,21,22/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;s3;d5;;d4s5;d6s11;s7d10;d8s10;s9;;;s15;s16s17;s12d15;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:;0,1.0089,0;7.8205,1.4808,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.9549,1.9817,0;7.8166,.4756,0;3.4805,-.0073,0;6.0816,.4823,0;1.7371,0,0;1.7414,1.0089,0;6.0855,1.4875,0;6.9471,-.0287,0;3.4848,1.0014,0;8.6714,-2.0354,0;7.304,-2.3961,0;4.3535,1.4968,0;7.8073,-1.5321,0;2.6125,1.5125,0;5.2222,1.9921,0;6.9432,-1.0287,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2541,1.7297,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;6.9569,2.4817,0;8.2494,.2252,0;3.9121,-.2597,0;5.6469,.2353,0;8.9231,-1.6034,0;8.4197,-2.4675,0;9.1034,-2.2871,0;6.8719,-2.1445,0;7.736,-2.6478,0;7.0523,-2.8282,0;4.1058,1.9311,0;4.6012,1.0624,0;8.059,-1.1,0;
Duplicates	CHEMBL5189686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189686.sdf