CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110287 (11118)

Formula C₁₃H₁₆N₂O₆

MW 296.28

InChIKey APZSILFXLBDEPD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.1897

PSA 98.61

MR 75.0182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.21877

PM7_Total_Energy_ev -3953.71446

PM7_Electronic_Energy_ev -26563.10651

PM7_Dipole_Debye 4.87848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 304.31

PM7_COSMO_Volue_cubic_ang 330.75

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.196782300047326

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

SMILES c1c(cc(c(c1OC)OC)OC)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C13H16N2O6/c1-18-9-4-7(5-10(19-2)11(9)20-3)13-14-8(6-21-13)12(16)15-17/h4-5,8,17H,6H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H16N2O6/c1-18-9-4-7(5-10(19-2)11(9)20-3)13-14-8(6-21-13)12(16)15-17/h4-5,8,17H,6H2,1-3H3,(H,15,16)/t8-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,9,3,10,4,5,6,8,7,14,15,16,18,19,20,21,17/E:(1,2)(4,5)(9,10)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;;d7s10;s8;d8;s7s9;s15;s4s11;s5s12;s6s13;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;/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;;2.8895,4.1939,0;5.654,.5294,0;5.3381,3.164,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6337,3.526,0;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;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;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;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110287

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.sdf

Formula	C₁₃H₁₆N₂O₆
MW	296.28
InChIKey	APZSILFXLBDEPD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.1897
PSA	98.61
MR	75.0182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.21877
PM7_Total_Energy_ev	-3953.71446
PM7_Electronic_Energy_ev	-26563.10651
PM7_Dipole_Debye	4.87848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	304.31
PM7_COSMO_Volue_cubic_ang	330.75
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.196782300047326
OPENEYE_Name	(4~{R})-2-(3,4,5-trimethoxyphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1c(cc(c(c1OC)OC)OC)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C13H16N2O6/c1-18-9-4-7(5-10(19-2)11(9)20-3)13-14-8(6-21-13)12(16)15-17/h4-5,8,17H,6H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H16N2O6/c1-18-9-4-7(5-10(19-2)11(9)20-3)13-14-8(6-21-13)12(16)15-17/h4-5,8,17H,6H2,1-3H3,(H,15,16)/t8-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,9,3,10,4,5,6,8,7,14,15,16,18,19,20,21,17/E:(1,2)(4,5)(9,10)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;s8s9;;;;d7s10;s8;d8;s7s9;s15;s4s11;s5s12;s6s13;s1;s2;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;/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;;2.8895,4.1939,0;5.654,.5294,0;5.3381,3.164,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.6337,3.526,0;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;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;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;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110287.sdf