CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105660_s0 (5868)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey OXCGMDRYZOLMEW-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.3729

PSA 98.66

MR 58.9112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.99214

PM7_Total_Energy_ev -3092.73187

PM7_Electronic_Energy_ev -18650.98775

PM7_Dipole_Debye 1.97789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 263.57

PM7_COSMO_Volue_cubic_ang 278.89

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 9.305

PM7_Global_Hardness_ev 4.6525

PM7_Global_Softness_ev 0.21493820526598603

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -1.163125

PM7_Electrophilicity_ev 2.87086429339065

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

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

Canonical_SMILES OC[C@H](C(=O)NO)NC(=O)c1ccc(cc1)C

InChI 1/C11H14N2O4/c1-7-2-4-8(5-3-7)10(15)12-9(6-14)11(16)13-17/h2-5,9,14,17H,6H2,1H3,(H,12,15)(H,13,16)/f/h12-13H

InChI_3D 1S/C11H14N2O4/c1-7-2-4-8(5-3-7)10(15)12-9(6-14)11(16)13-17/h2-5,9,14,17H,6H2,1H3,(H,12,15)(H,13,16)/t9-/m1/s1

AuxInfo 1/1/N:9,3,4,1,2,10,6,5,11,7,8,12,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s10;s7s11;s8;d7;d8;s10;s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.866,-2.5,0;0,3.0104,0;-.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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.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 CHEMBL105660_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	OXCGMDRYZOLMEW-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.3729
PSA	98.66
MR	58.9112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.99214
PM7_Total_Energy_ev	-3092.73187
PM7_Electronic_Energy_ev	-18650.98775
PM7_Dipole_Debye	1.97789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	263.57
PM7_COSMO_Volue_cubic_ang	278.89
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	9.305
PM7_Global_Hardness_ev	4.6525
PM7_Global_Softness_ev	0.21493820526598603
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-1.163125
PM7_Electrophilicity_ev	2.87086429339065
OPENEYE_Name	~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]-4-methyl-benzamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)NO)CO)C
Canonical_SMILES	OC[C@H](C(=O)NO)NC(=O)c1ccc(cc1)C
InChI	1/C11H14N2O4/c1-7-2-4-8(5-3-7)10(15)12-9(6-14)11(16)13-17/h2-5,9,14,17H,6H2,1H3,(H,12,15)(H,13,16)/f/h12-13H
InChI_3D	1S/C11H14N2O4/c1-7-2-4-8(5-3-7)10(15)12-9(6-14)11(16)13-17/h2-5,9,14,17H,6H2,1H3,(H,12,15)(H,13,16)/t9-/m1/s1
AuxInfo	1/1/N:9,3,4,1,2,10,6,5,11,7,8,12,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;;s8s10;s7s11;s8;d7;d8;s10;s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.866,-2.5,0;0,3.0104,0;-.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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.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	CHEMBL105660_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105660_s0.sdf