CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101733 (1867)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey RNXKKASQCMYWCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.0615

PSA 59.04

MR 94.227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.48329

PM7_Total_Energy_ev -4250.40365

PM7_Electronic_Energy_ev -31860.75016

PM7_Dipole_Debye 2.32795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 358.03

PM7_COSMO_Volue_cubic_ang 397.6

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.2401877169301967

OPENEYE_Name 4-(3,5-dimethoxyphenoxy)-6,7-dimethoxy-quinoline

SMILES c1cnc2cc(c(cc2c1Oc3cc(cc(c3)OC)OC)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)Oc1ccnc2c1cc(OC)c(c2)OC

InChI 1/C19H19NO5/c1-21-12-7-13(22-2)9-14(8-12)25-17-5-6-20-16-11-19(24-4)18(23-3)10-15(16)17/h5-11H,1-4H3

InChI_3D 1S/C19H19NO5/c1-21-12-7-13(22-2)9-14(8-12)25-17-5-6-20-16-11-19(24-4)18(23-3)10-15(16)17/h5-11H,1-4H3

AuxInfo 1/0/N:18,19,16,17,1,7,6,4,5,2,3,14,15,13,8,9,10,11,12,20,24,25,22,23,21/E:(1,2)(8,9)(12,13)(21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;s3s8;s1d8;d2;d3s11;d4s5;s4d6;d5s6;;;;;s7d9;s10s13;s11s16;s12s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4574,-3.0101,0;4.3356,-1.5136,0;5.1925,-3.0222,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;3.4615,-2.0101,0;4.3185,-3.5187,0;5.2055,-2.0172,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.1717,-5.026,0;6.9375,-2.0294,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.31,-4.5187,0;6.075,-1.5233,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.0227,-3.2571,0;4.3376,-1.0136,0;5.623,-3.2766,0;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;5.4254,-4.5951,0;4.9181,-5.4569,0;5.6026,-5.2797,0;7.1905,-1.5981,0;6.6845,-2.4606,0;7.3688,-2.2824,0;

Duplicates CHEMBL101733

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	RNXKKASQCMYWCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.0615
PSA	59.04
MR	94.227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.48329
PM7_Total_Energy_ev	-4250.40365
PM7_Electronic_Energy_ev	-31860.75016
PM7_Dipole_Debye	2.32795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	358.03
PM7_COSMO_Volue_cubic_ang	397.6
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.2401877169301967
OPENEYE_Name	4-(3,5-dimethoxyphenoxy)-6,7-dimethoxy-quinoline
SMILES	c1cnc2cc(c(cc2c1Oc3cc(cc(c3)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)Oc1ccnc2c1cc(OC)c(c2)OC
InChI	1/C19H19NO5/c1-21-12-7-13(22-2)9-14(8-12)25-17-5-6-20-16-11-19(24-4)18(23-3)10-15(16)17/h5-11H,1-4H3
InChI_3D	1S/C19H19NO5/c1-21-12-7-13(22-2)9-14(8-12)25-17-5-6-20-16-11-19(24-4)18(23-3)10-15(16)17/h5-11H,1-4H3
AuxInfo	1/0/N:18,19,16,17,1,7,6,4,5,2,3,14,15,13,8,9,10,11,12,20,24,25,22,23,21/E:(1,2)(8,9)(12,13)(21,22)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;s3s8;s1d8;d2;d3s11;d4s5;s4d6;d5s6;;;;;s7d9;s10s13;s11s16;s12s17;s14s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4574,-3.0101,0;4.3356,-1.5136,0;5.1925,-3.0222,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;3.4615,-2.0101,0;4.3185,-3.5187,0;5.2055,-2.0172,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.1717,-5.026,0;6.9375,-2.0294,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.31,-4.5187,0;6.075,-1.5233,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.0227,-3.2571,0;4.3376,-1.0136,0;5.623,-3.2766,0;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;5.4254,-4.5951,0;4.9181,-5.4569,0;5.6026,-5.2797,0;7.1905,-1.5981,0;6.6845,-2.4606,0;7.3688,-2.2824,0;
Duplicates	CHEMBL101733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101733.sdf