CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107313 (7794)

Formula C₁₅H₂₀N₂O₅

MW 308.33

InChIKey DGGKRIGJIQRXQD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.1336

PSA 89.38

MR 83.1062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.11218

PM7_Total_Energy_ev -3958.98539

PM7_Electronic_Energy_ev -28208.71945

PM7_Dipole_Debye 4.42109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 332.4

PM7_COSMO_Volue_cubic_ang 363.54

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.0914404206968884

OPENEYE_Name (4~{R})-2-(3,4-dimethoxy-5-propyl-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1c(cc(c(c1CCC)OC)OC)C2=NC(CO2)C(=O)NO

Canonical_SMILES CCCc1cc(cc(c1OC)OC)C1=N[C@H](CO1)C(=O)NO

InChI 1/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1

AuxInfo 1/1/N:11,12,13,15,14,1,2,9,4,3,10,5,6,8,7,16,17,18,20,21,22,19/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;;s4;s11s14;d7s10;s8;d8;s7s9;s17;s5s12;s6s13;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s20;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.654,.5294,0;5.3381,3.164,0;3.7884,4.2599,0;3.9947,5.2383,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.7016,.2244,0;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107313;CHEMBL321705_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.sdf

Formula	C₁₅H₂₀N₂O₅
MW	308.33
InChIKey	DGGKRIGJIQRXQD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.1336
PSA	89.38
MR	83.1062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.11218
PM7_Total_Energy_ev	-3958.98539
PM7_Electronic_Energy_ev	-28208.71945
PM7_Dipole_Debye	4.42109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	332.4
PM7_COSMO_Volue_cubic_ang	363.54
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.0914404206968884
OPENEYE_Name	(4~{R})-2-(3,4-dimethoxy-5-propyl-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1c(cc(c(c1CCC)OC)OC)C2=NC(CO2)C(=O)NO
Canonical_SMILES	CCCc1cc(cc(c1OC)OC)C1=N[C@H](CO1)C(=O)NO
InChI	1/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1
AuxInfo	1/1/N:11,12,13,15,14,1,2,9,4,3,10,5,6,8,7,16,17,18,20,21,22,19/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;;s4;s11s14;d7s10;s8;d8;s7s9;s17;s5s12;s6s13;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s20;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;4.2011,6.2168,0;5.654,.5294,0;5.3381,3.164,0;3.7884,4.2599,0;3.9947,5.2383,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.7016,.2244,0;5.1289,2.1861,0;2.0993,2.5727,0;2.8996,.0986,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.7118,6.32,0;4.6903,6.1137,0;4.3042,6.7061,0;5.5015,1.0055,0;5.8064,.0532,0;6.1301,.6818,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;3.2992,4.363,0;4.2777,4.1567,0;4.484,5.1352,0;3.5055,5.3415,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107313;CHEMBL321705_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107313.sdf