CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104002_s0 (4119)

Formula C₁₀H₁₁FN₂O₄

MW 242.21

InChIKey IYYABIHTZRMMAH-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

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 0.3

logP 0.2036

PSA 98.66

MR 53.9032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.67019

PM7_Total_Energy_ev -3394.7664

PM7_Electronic_Energy_ev -18948.08464

PM7_Dipole_Debye 1.43744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 251.95

PM7_COSMO_Volue_cubic_ang 266.92

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 3.2493828521049153

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

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

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

InChI 1/C10H11FN2O4/c11-7-3-1-6(2-4-7)9(15)12-8(5-14)10(16)13-17/h1-4,8,14,17H,5H2,(H,12,15)(H,13,16)/f/h12-13H

InChI_3D 1S/C10H11FN2O4/c11-7-3-1-6(2-4-7)9(15)12-8(5-14)10(16)13-17/h1-4,8,14,17H,5H2,(H,12,15)(H,13,16)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,7,8,17,11,12,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:28cCCCCCCCCCCNNOOOOFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s7s10;s8;d7;d8;s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s15;s16;/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;-.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;-.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 CHEMBL104002_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.sdf

Formula	C₁₀H₁₁FN₂O₄
MW	242.21
InChIKey	IYYABIHTZRMMAH-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
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	0.3
logP	0.2036
PSA	98.66
MR	53.9032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.67019
PM7_Total_Energy_ev	-3394.7664
PM7_Electronic_Energy_ev	-18948.08464
PM7_Dipole_Debye	1.43744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	251.95
PM7_COSMO_Volue_cubic_ang	266.92
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	3.2493828521049153
OPENEYE_Name	4-fluoro-~{N}-[(1~{R})-2-(hydroxyamino)-1-(hydroxymethyl)-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)NO)CO)F
Canonical_SMILES	OC[C@H](C(=O)NO)NC(=O)c1ccc(cc1)F
InChI	1/C10H11FN2O4/c11-7-3-1-6(2-4-7)9(15)12-8(5-14)10(16)13-17/h1-4,8,14,17H,5H2,(H,12,15)(H,13,16)/f/h12-13H
InChI_3D	1S/C10H11FN2O4/c11-7-3-1-6(2-4-7)9(15)12-8(5-14)10(16)13-17/h1-4,8,14,17H,5H2,(H,12,15)(H,13,16)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,7,8,17,11,12,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:28cCCCCCCCCCCNNOOOOFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;s7s10;s8;d7;d8;s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s11;s12;s15;s16;/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;-.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;-.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	CHEMBL104002_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104002_s0.sdf