CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108105_s0 (8669)

Formula C₁₂H₁₄F₂N₂O₅

MW 304.25

InChIKey MEAQKHLVXGIGHL-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

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 1.19

logP 1.056

PSA 107.89

MR 65.3842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.37654

PM7_Total_Energy_ev -4442.63308

PM7_Electronic_Energy_ev -26845.39662

PM7_Dipole_Debye 2.22476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 303.62

PM7_COSMO_Volue_cubic_ang 328.09

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.9479162846540055

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

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

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

InChI 1/C12H14F2N2O5/c1-12(13,14)21-8-4-2-7(3-5-8)10(18)15-9(6-17)11(19)16-20/h2-5,9,17,20H,6H2,1H3,(H,15,18)(H,16,19)/f/h15-16H

InChI_3D 1S/C12H14F2N2O5/c1-12(13,14)21-8-4-2-7(3-5-8)10(18)15-9(6-17)11(19)16-20/h2-5,9,17,20H,6H2,1H3,(H,15,18)(H,16,19)/t9-/m1/s1

AuxInfo 1/1/N:9,1,2,3,4,10,5,6,11,7,8,12,20,21,13,14,17,15,16,18,19/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s10;s9;s7s11;s8;d7;d8;s10;s14;s6s12;s12;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s13;s14;s17;s18;/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;-1.7321,4.7604,0;-.134,-2.5,0;.866,-2.5,0;-.866,4.2604,0;.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;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.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 CHEMBL108105_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.sdf

Formula	C₁₂H₁₄F₂N₂O₅
MW	304.25
InChIKey	MEAQKHLVXGIGHL-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
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	1.19
logP	1.056
PSA	107.89
MR	65.3842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.37654
PM7_Total_Energy_ev	-4442.63308
PM7_Electronic_Energy_ev	-26845.39662
PM7_Dipole_Debye	2.22476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	303.62
PM7_COSMO_Volue_cubic_ang	328.09
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.9479162846540055
OPENEYE_Name	4-(1,1-difluoroethoxy)-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)NO)CO)OC(C)(F)F
Canonical_SMILES	OC[C@H](C(=O)NO)NC(=O)c1ccc(cc1)OC(F)(F)C
InChI	1/C12H14F2N2O5/c1-12(13,14)21-8-4-2-7(3-5-8)10(18)15-9(6-17)11(19)16-20/h2-5,9,17,20H,6H2,1H3,(H,15,18)(H,16,19)/f/h15-16H
InChI_3D	1S/C12H14F2N2O5/c1-12(13,14)21-8-4-2-7(3-5-8)10(18)15-9(6-17)11(19)16-20/h2-5,9,17,20H,6H2,1H3,(H,15,18)(H,16,19)/t9-/m1/s1
AuxInfo	1/1/N:9,1,2,3,4,10,5,6,11,7,8,12,20,21,13,14,17,15,16,18,19/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOOOFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s10;s9;s7s11;s8;d7;d8;s10;s14;s6s12;s12;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s13;s14;s17;s18;/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;-1.7321,4.7604,0;-.134,-2.5,0;.866,-2.5,0;-.866,4.2604,0;.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;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;-.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	CHEMBL108105_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108105_s0.sdf