CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107588_s0 (8099)

Formula C₁₄H₁₈N₂O₅

MW 294.31

InChIKey YYAZQYBEKXLOKZ-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.0194

PSA 107.89

MR 74.3842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.42559

PM7_Total_Energy_ev -3809.5479

PM7_Electronic_Energy_ev -24940.32281

PM7_Dipole_Debye 3.13688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 328.76

PM7_COSMO_Volue_cubic_ang 351.04

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.6716861713967726

OPENEYE_Name 4-but-3-enoxy-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]benzamide

SMILES c1cc(ccc1C(=O)NC(C(=O)NO)CO)OCCC=C

Canonical_SMILES C=CCCOc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)CO

InChI 1/C14H18N2O5/c1-2-3-8-21-11-6-4-10(5-7-11)13(18)15-12(9-17)14(19)16-20/h2,4-7,12,17,20H,1,3,8-9H2,(H,15,18)(H,16,19)/f/h15-16H

InChI_3D 1S/C14H18N2O5/c1-2-3-8-21-11-6-4-10(5-7-11)13(18)15-12(9-17)14(19)16-20/h2,4-7,12,17,20H,1,3,8-9H2,(H,15,18)(H,16,19)/t12-/m1/s1

AuxInfo 1/1/N:7,8,11,1,2,3,4,12,13,5,6,14,9,10,15,16,19,17,18,20,21/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s8;s11;;s10s13;s9s14;s10;d9;d10;s13;s16;s6s12;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;0,-1,0;1.866,-2.5,0;-1.7321,4.0104,0;-.866,3.5104,0;-.134,-2.5,0;.866,-2.5,0;.866,-1.5,0;2.366,-3.366,0;-.866,-1.5,0;2.366,-1.634,0;-1.134,-2.5,0;3.366,-3.366,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,5.7604,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-.134,-3,0;-.134,-2,0;.866,-3,0;1.299,-1.25,0;2.116,-3.799,0;-1.384,-2.933,0;3.616,-3.799,0;

Duplicates CHEMBL107588_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.sdf

Formula	C₁₄H₁₈N₂O₅
MW	294.31
InChIKey	YYAZQYBEKXLOKZ-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.0194
PSA	107.89
MR	74.3842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.42559
PM7_Total_Energy_ev	-3809.5479
PM7_Electronic_Energy_ev	-24940.32281
PM7_Dipole_Debye	3.13688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	328.76
PM7_COSMO_Volue_cubic_ang	351.04
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.6716861713967726
OPENEYE_Name	4-but-3-enoxy-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)NO)CO)OCCC=C
Canonical_SMILES	C=CCCOc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)CO
InChI	1/C14H18N2O5/c1-2-3-8-21-11-6-4-10(5-7-11)13(18)15-12(9-17)14(19)16-20/h2,4-7,12,17,20H,1,3,8-9H2,(H,15,18)(H,16,19)/f/h15-16H
InChI_3D	1S/C14H18N2O5/c1-2-3-8-21-11-6-4-10(5-7-11)13(18)15-12(9-17)14(19)16-20/h2,4-7,12,17,20H,1,3,8-9H2,(H,15,18)(H,16,19)/t12-/m1/s1
AuxInfo	1/1/N:7,8,11,1,2,3,4,12,13,5,6,14,9,10,15,16,19,17,18,20,21/E:(4,5)(6,7)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;;s8;s11;;s10s13;s9s14;s10;d9;d10;s13;s16;s6s12;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;0,-1,0;1.866,-2.5,0;-1.7321,4.0104,0;-.866,3.5104,0;-.134,-2.5,0;.866,-2.5,0;.866,-1.5,0;2.366,-3.366,0;-.866,-1.5,0;2.366,-1.634,0;-1.134,-2.5,0;3.366,-3.366,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0311,5.7604,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-.134,-3,0;-.134,-2,0;.866,-3,0;1.299,-1.25,0;2.116,-3.799,0;-1.384,-2.933,0;3.616,-3.799,0;
Duplicates	CHEMBL107588_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107588_s0.sdf