CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104798 (4995)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey ZECSITHIZNOWKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

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 3.88

logP 3.9635

PSA 40.58

MR 83.14

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.54544

PM7_Total_Energy_ev -3442.64252

PM7_Electronic_Energy_ev -24859.76725

PM7_Dipole_Debye 6.24543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 320.74

PM7_COSMO_Volue_cubic_ang 347.89

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.947493977080349

OPENEYE_Name 3-(cyclohexoxy)-6,7-dimethoxy-quinoline

SMILES c1c2cc(c(cc2ncc1OC3CCCCC3)OC)OC

Canonical_SMILES COc1cc2cc(OC3CCCCC3)cnc2cc1OC

InChI 1/C17H21NO3/c1-19-16-9-12-8-14(21-13-6-4-3-5-7-13)11-18-15(12)10-17(16)20-2/h8-11,13H,3-7H2,1-2H3

InChI_3D 1S/C17H21NO3/c1-19-16-9-12-8-14(21-13-6-4-3-5-7-13)11-18-15(12)10-17(16)20-2/h8-11,13H,3-7H2,1-2H3

AuxInfo 1/0/N:16,17,10,11,12,13,14,1,2,3,4,5,15,7,6,8,9,18,20,21,19/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;d2;d3s8;;s10;s10;s11;s12;s13s14;;;s4d6;s7s15;s8s16;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC: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;3.4805,-.0073,0;;0,1.0089,0;7.8413,-.0098,0;7.1949,-.7728,0;7.5091,.9335,0;6.2063,-.5908,0;6.5206,1.1155,0;5.8641,.3543,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;8.2764,.2365,0;8.1601,-.3949,0;7.6265,-1.0253,0;7.0208,-1.2415,0;7.5134,1.4335,0;8.0023,1.0156,0;6.2035,-1.0908,0;5.7136,-.6758,0;6.0904,1.3705,0;6.696,1.5837,0;5.5464,.7404,0;-.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;

Duplicates CHEMBL104798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	ZECSITHIZNOWKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
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	3.88
logP	3.9635
PSA	40.58
MR	83.14
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.54544
PM7_Total_Energy_ev	-3442.64252
PM7_Electronic_Energy_ev	-24859.76725
PM7_Dipole_Debye	6.24543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	320.74
PM7_COSMO_Volue_cubic_ang	347.89
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.947493977080349
OPENEYE_Name	3-(cyclohexoxy)-6,7-dimethoxy-quinoline
SMILES	c1c2cc(c(cc2ncc1OC3CCCCC3)OC)OC
Canonical_SMILES	COc1cc2cc(OC3CCCCC3)cnc2cc1OC
InChI	1/C17H21NO3/c1-19-16-9-12-8-14(21-13-6-4-3-5-7-13)11-18-15(12)10-17(16)20-2/h8-11,13H,3-7H2,1-2H3
InChI_3D	1S/C17H21NO3/c1-19-16-9-12-8-14(21-13-6-4-3-5-7-13)11-18-15(12)10-17(16)20-2/h8-11,13H,3-7H2,1-2H3
AuxInfo	1/0/N:16,17,10,11,12,13,14,1,2,3,4,5,15,7,6,8,9,18,20,21,19/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;d2;d3s8;;s10;s10;s11;s12;s13s14;;;s4d6;s7s15;s8s16;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC: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;3.4805,-.0073,0;;0,1.0089,0;7.8413,-.0098,0;7.1949,-.7728,0;7.5091,.9335,0;6.2063,-.5908,0;6.5206,1.1155,0;5.8641,.3543,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;8.2764,.2365,0;8.1601,-.3949,0;7.6265,-1.0253,0;7.0208,-1.2415,0;7.5134,1.4335,0;8.0023,1.0156,0;6.2035,-1.0908,0;5.7136,-.6758,0;6.0904,1.3705,0;6.696,1.5837,0;5.5464,.7404,0;-.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;
Duplicates	CHEMBL104798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104798.sdf