CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101389 (1466)

Formula C₁₇H₁₅NO₄

MW 297.31

InChIKey CGIFTRWAYIWEGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7499

PSA 60.81

MR 83.266

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.7189

PM7_Total_Energy_ev -3655.94149

PM7_Electronic_Energy_ev -25542.21705

PM7_Dipole_Debye 1.39263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 310.83

PM7_COSMO_Volue_cubic_ang 342.44

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.3269718219248583

OPENEYE_Name 3-[(6,7-dimethoxy-4-quinolyl)oxy]phenol

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

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)O

InChI 1/C17H15NO4/c1-20-16-9-13-14(10-17(16)21-2)18-7-6-15(13)22-12-5-3-4-11(19)8-12/h3-10,19H,1-2H3

InChI_3D 1S/C17H15NO4/c1-20-16-9-13-14(10-17(16)21-2)18-7-6-15(13)22-12-5-3-4-11(19)8-12/h3-10,19H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,8,7,5,6,11,12,9,10,13,14,15,18,19,21,22,20/rA:37nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s6s9;s2d7;d3s7;s4d9;d5;d6s14;;;s8d10;s11;s12s13;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s19;/rC:5.8529,-2.4036,0;5.8444,-3.4036,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1093,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.977,-3.9013,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;4.9729,-4.9013,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.2876,-2.1567,0;6.276,-3.656,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.6756,-3.6427,0;3.9191,1.2491,0;-.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;4.5388,-5.1495,0;

Duplicates CHEMBL101389

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.sdf

Formula	C₁₇H₁₅NO₄
MW	297.31
InChIKey	CGIFTRWAYIWEGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7499
PSA	60.81
MR	83.266
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.7189
PM7_Total_Energy_ev	-3655.94149
PM7_Electronic_Energy_ev	-25542.21705
PM7_Dipole_Debye	1.39263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	310.83
PM7_COSMO_Volue_cubic_ang	342.44
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.3269718219248583
OPENEYE_Name	3-[(6,7-dimethoxy-4-quinolyl)oxy]phenol
SMILES	c1cc(cc(c1)Oc2ccnc3c2cc(c(c3)OC)OC)O
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)O
InChI	1/C17H15NO4/c1-20-16-9-13-14(10-17(16)21-2)18-7-6-15(13)22-12-5-3-4-11(19)8-12/h3-10,19H,1-2H3
InChI_3D	1S/C17H15NO4/c1-20-16-9-13-14(10-17(16)21-2)18-7-6-15(13)22-12-5-3-4-11(19)8-12/h3-10,19H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,8,7,5,6,11,12,9,10,13,14,15,18,19,21,22,20/rA:37nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s6s9;s2d7;d3s7;s4d9;d5;d6s14;;;s8d10;s11;s12s13;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s19;/rC:5.8529,-2.4036,0;5.8444,-3.4036,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1093,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.977,-3.9013,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;4.9729,-4.9013,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;6.2876,-2.1567,0;6.276,-3.656,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.6756,-3.6427,0;3.9191,1.2491,0;-.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;4.5388,-5.1495,0;
Duplicates	CHEMBL101389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101389.sdf