CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190025 (2532190)

Formula C₂₂H₁₉NO₃

MW 345.4

InChIKey BSUZSYRHWDZSTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.15

logP 5.5691

PSA 44.49

MR 102.672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.61344

PM7_Total_Energy_ev -4027.9295

PM7_Electronic_Energy_ev -31482.60131

PM7_Dipole_Debye 5.92858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 365.91

PM7_COSMO_Volue_cubic_ang 413.49

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 2.9410531781616776

OPENEYE_Name 4-(4-ethoxyphenyl)-5-(4-methoxy-1-naphthyl)isoxazole

SMILES c1ccc2c(c1)c(ccc2OC)c3c(cno3)c4ccc(cc4)OCC

Canonical_SMILES CCOc1ccc(cc1)c1cnoc1c1ccc(c2c1cccc2)OC

InChI 1/C22H19NO3/c1-3-25-16-10-8-15(9-11-16)20-14-23-26-22(20)19-12-13-21(24-2)18-7-5-4-6-17(18)19/h4-14H,3H2,1-2H3

InChI_3D 1S/C22H19NO3/c1-3-25-16-10-8-15(9-11-16)20-14-23-26-22(20)19-12-13-21(24-2)18-7-5-4-6-17(18)19/h4-14H,3H2,1-2H3

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,23,25,26,24/E:(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;;d3;d4s12;s5d6;d7s12;s11s14;s8d9;d10s13;s15d16;;;s20;d11;s19s23;s18s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.9283,3.8911,0;-1.8849,4.2016,0;-.7228,2.9119,0;-2.6358,3.5328,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.0032,.5867,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.9594,.8984,0;1.0015,0,0;-1.4646,2.2388,0;-2.4208,2.5505,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-3.1699,1.8839,0;-.3065,.9518,0;-1.9921,-5.6757,0;-4.865,1.5278,0;-2.3976,-4.7616,0;1.3133,.9518,0;.5008,1.5426,0;-4.1202,2.1951,0;-2.8031,-3.8476,0;-.5564,4.2252,0;-1.9876,4.6909,0;-.2472,2.7576,0;-3.1114,3.6872,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.8991,.0977,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-3.3309,.5638,0;1.2949,-.4049,0;-1.535,-5.473,0;-2.4491,-5.8785,0;-1.7893,-6.1328,0;-5.1987,1.9001,0;-4.5313,1.1554,0;-5.2373,1.1941,0;-2.8546,-4.9644,0;-1.9406,-4.5589,0;

Duplicates CHEMBL5190025

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.sdf

Formula	C₂₂H₁₉NO₃
MW	345.4
InChIKey	BSUZSYRHWDZSTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.15
logP	5.5691
PSA	44.49
MR	102.672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.61344
PM7_Total_Energy_ev	-4027.9295
PM7_Electronic_Energy_ev	-31482.60131
PM7_Dipole_Debye	5.92858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	365.91
PM7_COSMO_Volue_cubic_ang	413.49
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	2.9410531781616776
OPENEYE_Name	4-(4-ethoxyphenyl)-5-(4-methoxy-1-naphthyl)isoxazole
SMILES	c1ccc2c(c1)c(ccc2OC)c3c(cno3)c4ccc(cc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)c1cnoc1c1ccc(c2c1cccc2)OC
InChI	1/C22H19NO3/c1-3-25-16-10-8-15(9-11-16)20-14-23-26-22(20)19-12-13-21(24-2)18-7-5-4-6-17(18)19/h4-14H,3H2,1-2H3
InChI_3D	1S/C22H19NO3/c1-3-25-16-10-8-15(9-11-16)20-14-23-26-22(20)19-12-13-21(24-2)18-7-5-4-6-17(18)19/h4-14H,3H2,1-2H3
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,8,9,7,10,11,14,17,12,13,15,16,18,19,23,25,26,24/E:(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s6;s7;;d3;d4s12;s5d6;d7s12;s11s14;s8d9;d10s13;s15d16;;;s20;d11;s19s23;s18s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-.9283,3.8911,0;-1.8849,4.2016,0;-.7228,2.9119,0;-2.6358,3.5328,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.0032,.5867,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.9594,.8984,0;1.0015,0,0;-1.4646,2.2388,0;-2.4208,2.5505,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-3.1699,1.8839,0;-.3065,.9518,0;-1.9921,-5.6757,0;-4.865,1.5278,0;-2.3976,-4.7616,0;1.3133,.9518,0;.5008,1.5426,0;-4.1202,2.1951,0;-2.8031,-3.8476,0;-.5564,4.2252,0;-1.9876,4.6909,0;-.2472,2.7576,0;-3.1114,3.6872,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.8991,.0977,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-3.3309,.5638,0;1.2949,-.4049,0;-1.535,-5.473,0;-2.4491,-5.8785,0;-1.7893,-6.1328,0;-5.1987,1.9001,0;-4.5313,1.1554,0;-5.2373,1.1941,0;-2.8546,-4.9644,0;-1.9406,-4.5589,0;
Duplicates	CHEMBL5190025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190025.sdf