CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108276_s0 (8839)

Formula C₁₂H₁₅FN₂O₅

MW 286.26

InChIKey GPANAXSUDDHMPC-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 3

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 0.55

logP 0.6023

PSA 107.89

MR 65.2022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.10093

PM7_Total_Energy_ev -3989.60052

PM7_Electronic_Energy_ev -24891.09431

PM7_Dipole_Debye 1.92028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 299.31

PM7_COSMO_Volue_cubic_ang 320.68

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 3.0991333547183015

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

SMILES c1cc(c(cc1C(=O)NC(C(=O)NO)CO)OCC)F

Canonical_SMILES CCOc1cc(ccc1F)C(=O)N[C@@H](C(=O)NO)CO

InChI 1/C12H15FN2O5/c1-2-20-10-5-7(3-4-8(10)13)11(17)14-9(6-16)12(18)15-19/h3-5,9,16,19H,2,6H2,1H3,(H,14,17)(H,15,18)/f/h14-15H

InChI_3D 1S/C12H15FN2O5/c1-2-20-10-5-7(3-4-8(10)13)11(17)14-9(6-16)12(18)15-19/h3-5,9,16,19H,2,6H2,1H3,(H,14,17)(H,15,18)/t9-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,11,4,6,12,5,7,8,20,13,14,17,15,16,18,19/F:m/rA:35cCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;s9;;s8s11;s7s12;s8;d7;d8;s11;s14;s5s10;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;2.7379,2.9972,0;1.7379,3.0001,0;-.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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.7394,3.4972,0;2.7365,2.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;-.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 CHEMBL108276_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.sdf

Formula	C₁₂H₁₅FN₂O₅
MW	286.26
InChIKey	GPANAXSUDDHMPC-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	3
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	0.55
logP	0.6023
PSA	107.89
MR	65.2022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.10093
PM7_Total_Energy_ev	-3989.60052
PM7_Electronic_Energy_ev	-24891.09431
PM7_Dipole_Debye	1.92028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	299.31
PM7_COSMO_Volue_cubic_ang	320.68
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	3.0991333547183015
OPENEYE_Name	3-ethoxy-4-fluoro-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]benzamide
SMILES	c1cc(c(cc1C(=O)NC(C(=O)NO)CO)OCC)F
Canonical_SMILES	CCOc1cc(ccc1F)C(=O)N[C@@H](C(=O)NO)CO
InChI	1/C12H15FN2O5/c1-2-20-10-5-7(3-4-8(10)13)11(17)14-9(6-16)12(18)15-19/h3-5,9,16,19H,2,6H2,1H3,(H,14,17)(H,15,18)/f/h14-15H
InChI_3D	1S/C12H15FN2O5/c1-2-20-10-5-7(3-4-8(10)13)11(17)14-9(6-16)12(18)15-19/h3-5,9,16,19H,2,6H2,1H3,(H,14,17)(H,15,18)/t9-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,11,4,6,12,5,7,8,20,13,14,17,15,16,18,19/F:m/rA:35cCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;s9;;s8s11;s7s12;s8;d7;d8;s11;s14;s5s10;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s18;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.866,-2.5,0;2.7379,2.9972,0;1.7379,3.0001,0;-.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;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.7394,3.4972,0;2.7365,2.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;-.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	CHEMBL108276_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108276_s0.sdf