CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103328 (3436)

Formula C₁₇H₂₄F₂N₂O₄

MW 358.39

InChIKey FCUXKTMTQBRYTI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

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 1.33

logP 1.952

PSA 98.66

MR 87.721

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.23849

PM7_Total_Energy_ev -4898.03794

PM7_Electronic_Energy_ev -36956.32779

PM7_Dipole_Debye 1.57859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 363.54

PM7_COSMO_Volue_cubic_ang 432.39

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -5.246

PM7_Electronigativity_ev 5.246

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 3.163277701149425

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{R})-1-(hydroxymethyl)pentyl]propanamide

SMILES c1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CCCC)CO)C)O

Canonical_SMILES CCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CO

InChI 1/C17H24F2N2O4/c1-3-4-5-14(9-22)21-16(24)10(2)20-17(25)15(23)11-6-12(18)8-13(19)7-11/h6-8,10,14-15,22-23H,3-5,9H2,1-2H3,(H,20,25)(H,21,24)/f/h20-21H

InChI_3D 1S/C17H24F2N2O4/c1-3-4-5-14(9-22)21-16(24)10(2)20-17(25)15(23)11-6-12(18)8-13(19)7-11/h6-8,10,14-15,22-23H,3-5,9H2,1-2H3,(H,20,25)(H,21,24)/t10-,14+,15-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,1,2,3,14,16,4,5,6,17,15,8,7,24,25,18,19,22,23,21,20/E:(6,7)(12,13)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s9;s11;s12;;s4s7;s8s10;s13s14;s7s16;s8s17;d7;d8;s14;s15;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-9.7939,-.7834,0;-3.8289,-1.3728,0;-8.9286,-.2821,0;-8.0633,.2191,0;-7.198,.7204,0;-5.4674,1.7229,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-8.6779,-.7148,0;-9.1792,.1505,0;-7.8126,-.2135,0;-8.3139,.6518,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-1.9834,.4289,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;-1.4809,-1.3024,0;

Duplicates CHEMBL103328;CHEMBL105104

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.sdf

Formula	C₁₇H₂₄F₂N₂O₄
MW	358.39
InChIKey	FCUXKTMTQBRYTI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
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	1.33
logP	1.952
PSA	98.66
MR	87.721
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.23849
PM7_Total_Energy_ev	-4898.03794
PM7_Electronic_Energy_ev	-36956.32779
PM7_Dipole_Debye	1.57859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	363.54
PM7_COSMO_Volue_cubic_ang	432.39
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-5.246
PM7_Electronigativity_ev	5.246
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	3.163277701149425
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{R})-1-(hydroxymethyl)pentyl]propanamide
SMILES	c1c(cc(cc1F)F)C(C(=O)NC(C(=O)NC(CCCC)CO)C)O
Canonical_SMILES	CCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CO
InChI	1/C17H24F2N2O4/c1-3-4-5-14(9-22)21-16(24)10(2)20-17(25)15(23)11-6-12(18)8-13(19)7-11/h6-8,10,14-15,22-23H,3-5,9H2,1-2H3,(H,20,25)(H,21,24)/f/h20-21H
InChI_3D	1S/C17H24F2N2O4/c1-3-4-5-14(9-22)21-16(24)10(2)20-17(25)15(23)11-6-12(18)8-13(19)7-11/h6-8,10,14-15,22-23H,3-5,9H2,1-2H3,(H,20,25)(H,21,24)/t10-,14+,15-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,1,2,3,14,16,4,5,6,17,15,8,7,24,25,18,19,22,23,21,20/E:(6,7)(12,13)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s9;s11;s12;;s4s7;s8s10;s13s14;s7s16;s8s17;d7;d8;s14;s15;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-9.7939,-.7834,0;-3.8289,-1.3728,0;-8.9286,-.2821,0;-8.0633,.2191,0;-7.198,.7204,0;-5.4674,1.7229,0;-1.7328,-.0038,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;-1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-8.6779,-.7148,0;-9.1792,.1505,0;-7.8126,-.2135,0;-8.3139,.6518,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-1.9834,.4289,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;-1.4809,-1.3024,0;
Duplicates	CHEMBL103328;CHEMBL105104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103328.sdf