CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191953_s0 (2534308)

Formula C₂₀H₂₅FN₂O₆

MW 408.43

InChIKey UGTPXOQQRFXPRH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.2263

PSA 108.33

MR 105.944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.86512

PM7_Total_Energy_ev -5403.35102

PM7_Electronic_Energy_ev -41158.03151

PM7_Dipole_Debye 4.39063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 431.51

PM7_COSMO_Volue_cubic_ang 484.02

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.816308945743797

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R})-4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-1-(hydroxymethyl)but-3-ynyl]carbamate

SMILES C(#CCC(CO)NC(=O)OC(C)(C)C)c1ccc(cc1F)N2C(=O)OC(C2)CO

Canonical_SMILES OC[C@H](NC(=O)OC(C)(C)C)CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO

InChI 1/C20H25FN2O6/c1-20(2,3)29-18(26)22-14(11-24)6-4-5-13-7-8-15(9-17(13)21)23-10-16(12-25)28-19(23)27/h7-9,14,16,24-25H,6,10-12H2,1-3H3,(H,22,26)/f/h22H

InChI_3D 1S/C20H25FN2O6/c1-20(2,3)29-18(26)22-14(11-24)6-4-5-13-7-8-15(9-17(13)21)23-10-16(12-25)28-19(23)27/h7-9,14,16,24-25H,6,10-12H2,1-3H3,(H,22,26)/t14-,16-/m1/s1

AuxInfo 1/1/N:13,14,15,2,1,16,3,4,5,11,18,17,6,19,7,12,8,10,9,20,29,22,21,27,26,24,23,25,28/E:(1,2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;;;s2;s12;;s16s18;s13s14s15;s7s9s11;s10s19;d9;d10;s9s12;s17;s18;s10s20;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s26;s27;/rC:3.3484,-3.2454,0;3.9317,-4.0577,0;1.7651,-2.5356,0;1.1818,-1.7234,0;2.5882,-.7072,0;2.7651,-2.4332,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;4.385,-7.2606,0;;-.3065,.9519,0;3.7708,-9.8341,0;4.6668,-8.74,0;2.6767,-8.938,0;4.515,-4.87,0;-1.1836,2.4662,0;5.6816,-6.4945,0;5.0983,-5.6822,0;3.6718,-8.839,0;1.0014,0,0;4.286,-6.2655,0;2.2646,1.2597,0;5.2963,-7.6724,0;.5007,1.5426,0;-1.6848,3.3315,0;6.2648,-7.3068,0;3.5727,-7.8439,0;4.1765,-1.4165,0;1.5599,-2.9916,0;.6844,-1.7744,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.2732,-9.8836,0;4.2683,-9.7846,0;3.8203,-10.3316,0;4.7164,-9.2375,0;4.6173,-8.2424,0;5.1644,-8.6905,0;2.6272,-8.4404,0;2.7262,-9.4355,0;2.1791,-8.9875,0;4.9211,-4.5783,0;4.1088,-5.1616,0;-1.6163,2.2156,0;-.751,2.7168,0;6.0877,-6.2028,0;5.2754,-6.7861,0;5.5044,-5.3906,0;3.8304,-6.0596,0;-2.1848,3.3308,0;6.7624,-7.2572,0;

Duplicates CHEMBL5191953_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.sdf

Formula	C₂₀H₂₅FN₂O₆
MW	408.43
InChIKey	UGTPXOQQRFXPRH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.2263
PSA	108.33
MR	105.944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.86512
PM7_Total_Energy_ev	-5403.35102
PM7_Electronic_Energy_ev	-41158.03151
PM7_Dipole_Debye	4.39063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	431.51
PM7_COSMO_Volue_cubic_ang	484.02
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.816308945743797
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R})-4-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]-1-(hydroxymethyl)but-3-ynyl]carbamate
SMILES	C(#CCC(CO)NC(=O)OC(C)(C)C)c1ccc(cc1F)N2C(=O)OC(C2)CO
Canonical_SMILES	OC[C@H](NC(=O)OC(C)(C)C)CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO
InChI	1/C20H25FN2O6/c1-20(2,3)29-18(26)22-14(11-24)6-4-5-13-7-8-15(9-17(13)21)23-10-16(12-25)28-19(23)27/h7-9,14,16,24-25H,6,10-12H2,1-3H3,(H,22,26)/f/h22H
InChI_3D	1S/C20H25FN2O6/c1-20(2,3)29-18(26)22-14(11-24)6-4-5-13-7-8-15(9-17(13)21)23-10-16(12-25)28-19(23)27/h7-9,14,16,24-25H,6,10-12H2,1-3H3,(H,22,26)/t14-,16-/m1/s1
AuxInfo	1/1/N:13,14,15,2,1,16,3,4,5,11,18,17,6,19,7,12,8,10,9,20,29,22,21,27,26,24,23,25,28/E:(1,2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;;;s2;s12;;s16s18;s13s14s15;s7s9s11;s10s19;d9;d10;s9s12;s17;s18;s10s20;s8;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s26;s27;/rC:3.3484,-3.2454,0;3.9317,-4.0577,0;1.7651,-2.5356,0;1.1818,-1.7234,0;2.5882,-.7072,0;2.7651,-2.4332,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;4.385,-7.2606,0;;-.3065,.9519,0;3.7708,-9.8341,0;4.6668,-8.74,0;2.6767,-8.938,0;4.515,-4.87,0;-1.1836,2.4662,0;5.6816,-6.4945,0;5.0983,-5.6822,0;3.6718,-8.839,0;1.0014,0,0;4.286,-6.2655,0;2.2646,1.2597,0;5.2963,-7.6724,0;.5007,1.5426,0;-1.6848,3.3315,0;6.2648,-7.3068,0;3.5727,-7.8439,0;4.1765,-1.4165,0;1.5599,-2.9916,0;.6844,-1.7744,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.2732,-9.8836,0;4.2683,-9.7846,0;3.8203,-10.3316,0;4.7164,-9.2375,0;4.6173,-8.2424,0;5.1644,-8.6905,0;2.6272,-8.4404,0;2.7262,-9.4355,0;2.1791,-8.9875,0;4.9211,-4.5783,0;4.1088,-5.1616,0;-1.6163,2.2156,0;-.751,2.7168,0;6.0877,-6.2028,0;5.2754,-6.7861,0;5.5044,-5.3906,0;3.8304,-6.0596,0;-2.1848,3.3308,0;6.7624,-7.2572,0;
Duplicates	CHEMBL5191953_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191953_s0.sdf