CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102501 (2649)

Formula C₁₅H₁₄F₂N₄O₂

MW 320.3

InChIKey VFZPFOGIXYGSAS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 1.6061

PSA 68.51

MR 81.4647

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.82604

PM7_Total_Energy_ev -4295.51889

PM7_Electronic_Energy_ev -27777.8388

PM7_Dipole_Debye 4.89984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 323.34

PM7_COSMO_Volue_cubic_ang 350.66

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 4.063682038216561

OPENEYE_Name ~{N}-[[(5~{R})-3-(3,5-difluoro-4-imidazol-1-yl-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1c(cc(c(c1F)n2ccnc2)F)C3=NOC(C3)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1ON=C(C1)c1cc(F)c(c(c1)F)n1cncc1

InChI 1/C15H14F2N4O2/c1-9(22)19-7-11-6-14(20-23-11)10-4-12(16)15(13(17)5-10)21-3-2-18-8-21/h2-5,8,11H,6-7H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C15H14F2N4O2/c1-9(22)19-7-11-6-14(20-23-11)10-4-12(16)15(13(17)5-10)21-3-2-18-8-21/h2-5,8,11H,6-7H2,1H3,(H,19,22)/t11-/m1/s1

AuxInfo 1/1/N:14,3,4,1,2,12,15,5,11,6,13,8,9,10,7,22,23,16,19,17,18,20,21/E:(4,5)(12,13)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHH/rB:;;d3;;d1s2;;s1d7;d2s7;s6;;s10;s12;s11;s13;s3d5;d10;s4s5s7;s11s15;d11;s13s17;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s15;s19;/rC:-.3752,4.0413,0;1.3599,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4872,4.5477,0;.4992,2.5426,0;-.3736,3.0413,0;1.3704,3.0439,0;.4812,5.5477,0;4.3326,6.9354,0;1.2887,6.1402,0;.9727,7.0889,0;5.3096,7.1485,0;2.6825,7.4618,0;1.0014,0,0;-.3332,6.1306,0;.5007,1.5426,0;3.6595,7.675,0;4.0286,5.9827,0;-.0277,7.0876,0;-1.2381,2.5387,0;2.2386,2.5478,0;-.8093,4.2894,0;1.7911,4.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.5411,5.7086,0;1.7441,6.3465,0;.9188,7.586,0;5.2031,7.637,0;5.4162,6.66,0;5.7981,7.2551,0;2.789,6.9733,0;2.5759,7.9504,0;3.8115,8.1513,0;

Duplicates CHEMBL102501

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.sdf

Formula	C₁₅H₁₄F₂N₄O₂
MW	320.3
InChIKey	VFZPFOGIXYGSAS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	1.6061
PSA	68.51
MR	81.4647
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.82604
PM7_Total_Energy_ev	-4295.51889
PM7_Electronic_Energy_ev	-27777.8388
PM7_Dipole_Debye	4.89984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	323.34
PM7_COSMO_Volue_cubic_ang	350.66
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	4.063682038216561
OPENEYE_Name	~{N}-[[(5~{R})-3-(3,5-difluoro-4-imidazol-1-yl-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1c(cc(c(c1F)n2ccnc2)F)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1ON=C(C1)c1cc(F)c(c(c1)F)n1cncc1
InChI	1/C15H14F2N4O2/c1-9(22)19-7-11-6-14(20-23-11)10-4-12(16)15(13(17)5-10)21-3-2-18-8-21/h2-5,8,11H,6-7H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C15H14F2N4O2/c1-9(22)19-7-11-6-14(20-23-11)10-4-12(16)15(13(17)5-10)21-3-2-18-8-21/h2-5,8,11H,6-7H2,1H3,(H,19,22)/t11-/m1/s1
AuxInfo	1/1/N:14,3,4,1,2,12,15,5,11,6,13,8,9,10,7,22,23,16,19,17,18,20,21/E:(4,5)(12,13)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHH/rB:;;d3;;d1s2;;s1d7;d2s7;s6;;s10;s12;s11;s13;s3d5;d10;s4s5s7;s11s15;d11;s13s17;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s15;s15;s19;/rC:-.3752,4.0413,0;1.3599,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4872,4.5477,0;.4992,2.5426,0;-.3736,3.0413,0;1.3704,3.0439,0;.4812,5.5477,0;4.3326,6.9354,0;1.2887,6.1402,0;.9727,7.0889,0;5.3096,7.1485,0;2.6825,7.4618,0;1.0014,0,0;-.3332,6.1306,0;.5007,1.5426,0;3.6595,7.675,0;4.0286,5.9827,0;-.0277,7.0876,0;-1.2381,2.5387,0;2.2386,2.5478,0;-.8093,4.2894,0;1.7911,4.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.5411,5.7086,0;1.7441,6.3465,0;.9188,7.586,0;5.2031,7.637,0;5.4162,6.66,0;5.7981,7.2551,0;2.789,6.9733,0;2.5759,7.9504,0;3.8115,8.1513,0;
Duplicates	CHEMBL102501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102501.sdf