CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100765 (808)

Formula C₁₉H₁₉NO₃

MW 309.36

InChIKey BXXFKNUQXUJVKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.6067

PSA 40.58

MR 91.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.33749

PM7_Total_Energy_ev -3660.58138

PM7_Electronic_Energy_ev -27360.47034

PM7_Dipole_Debye 2.5633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 337.19

PM7_COSMO_Volue_cubic_ang 378.45

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.1998756188904407

OPENEYE_Name 4-(3-ethylphenoxy)-6,7-dimethoxy-quinoline

SMILES c1cc(cc(c1)Oc2ccnc3c2cc(c(c3)OC)OC)CC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)CC

InChI 1/C19H19NO3/c1-4-13-6-5-7-14(10-13)23-17-8-9-20-16-12-19(22-3)18(21-2)11-15(16)17/h5-12H,4H2,1-3H3

InChI_3D 1S/C19H19NO3/c1-4-13-6-5-7-14(10-13)23-17-8-9-20-16-12-19(22-3)18(21-2)11-15(16)17/h5-12H,4H2,1-3H3

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,8,6,5,7,10,12,9,11,13,14,15,20,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2d6;s7s9;d3s6;s4d9;d5;d7s14;;;;s10s16;s8d11;s12s13;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:4.977,-3.9013,0;5.8444,-3.4036,0;4.1093,-3.3939,0;3.4805,-.0073,0;.8707,-.4993,0;4.9852,-1.8962,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;5.8529,-2.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.5919,-1.4158,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.7224,-1.9097,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9749,-4.4013,0;6.276,-3.656,0;3.6756,-3.6427,0;3.9121,-.2597,0;.8712,-.9993,0;4.9894,-1.3962,0;.8707,2.0185,0;3.9191,1.2491,0;7.345,-.9811,0;7.8389,-1.8506,0;8.0267,-1.1689,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.4754,-1.475,0;6.9693,-2.3445,0;

Duplicates CHEMBL100765

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.sdf

Formula	C₁₉H₁₉NO₃
MW	309.36
InChIKey	BXXFKNUQXUJVKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.6067
PSA	40.58
MR	91.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.33749
PM7_Total_Energy_ev	-3660.58138
PM7_Electronic_Energy_ev	-27360.47034
PM7_Dipole_Debye	2.5633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	337.19
PM7_COSMO_Volue_cubic_ang	378.45
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.1998756188904407
OPENEYE_Name	4-(3-ethylphenoxy)-6,7-dimethoxy-quinoline
SMILES	c1cc(cc(c1)Oc2ccnc3c2cc(c(c3)OC)OC)CC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)CC
InChI	1/C19H19NO3/c1-4-13-6-5-7-14(10-13)23-17-8-9-20-16-12-19(22-3)18(21-2)11-15(16)17/h5-12H,4H2,1-3H3
InChI_3D	1S/C19H19NO3/c1-4-13-6-5-7-14(10-13)23-17-8-9-20-16-12-19(22-3)18(21-2)11-15(16)17/h5-12H,4H2,1-3H3
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,8,6,5,7,10,12,9,11,13,14,15,20,22,23,21/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2d6;s7s9;d3s6;s4d9;d5;d7s14;;;;s10s16;s8d11;s12s13;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:4.977,-3.9013,0;5.8444,-3.4036,0;4.1093,-3.3939,0;3.4805,-.0073,0;.8707,-.4993,0;4.9852,-1.8962,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;5.8529,-2.4036,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;7.5919,-1.4158,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.7224,-1.9097,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9749,-4.4013,0;6.276,-3.656,0;3.6756,-3.6427,0;3.9121,-.2597,0;.8712,-.9993,0;4.9894,-1.3962,0;.8707,2.0185,0;3.9191,1.2491,0;7.345,-.9811,0;7.8389,-1.8506,0;8.0267,-1.1689,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;6.4754,-1.475,0;6.9693,-2.3445,0;
Duplicates	CHEMBL100765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100765.sdf