CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197524 (2540398)

Formula C₂₀H₁₅F₅N₄O₄

MW 470.36

InChIKey RUZUBSJPMWAWOJ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.0179

PSA 98.51

MR 105.841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.18433

PM7_Total_Energy_ev -6911.73743

PM7_Electronic_Energy_ev -54368.1717

PM7_Dipole_Debye 8.15394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 378.85

PM7_COSMO_Volue_cubic_ang 484.71

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.108885044225738

OPENEYE_Name (3~{S},4~{R})-4-(2,6-difluoro-4-methoxy-phenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

SMILES c1cc(ccc1c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)OC(F)(F)F

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccc(cc1)OC(F)(F)F

InChI 1/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/f/h26-27H

InChI_3D 1S/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,7,9,10,17,11,12,8,18,15,13,14,20,29,30,31,32,33,23,24,21,22,25,27,26,28/E:(2,3)(4,5)(6,7)(13,14)(21,22)(23,24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;;;;s8s16;s15s17;;;d13;d14s21;s15s16;s14s18;d15;s13s14;s10s19;s9s20;s11;s12;s20;s20;s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s23;s24;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;2.8644,.9263,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;4.5295,1.4647,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;

Duplicates CHEMBL5197524

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.sdf

Formula	C₂₀H₁₅F₅N₄O₄
MW	470.36
InChIKey	RUZUBSJPMWAWOJ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.0179
PSA	98.51
MR	105.841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.18433
PM7_Total_Energy_ev	-6911.73743
PM7_Electronic_Energy_ev	-54368.1717
PM7_Dipole_Debye	8.15394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	378.85
PM7_COSMO_Volue_cubic_ang	484.71
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.108885044225738
OPENEYE_Name	(3~{S},4~{R})-4-(2,6-difluoro-4-methoxy-phenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILES	c1cc(ccc1c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)OC(F)(F)F
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccc(cc1)OC(F)(F)F
InChI	1/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/f/h26-27H
InChI_3D	1S/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,7,9,10,17,11,12,8,18,15,13,14,20,29,30,31,32,33,23,24,21,22,25,27,26,28/E:(2,3)(4,5)(6,7)(13,14)(21,22)(23,24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;;;;s8s16;s15s17;;;d13;d14s21;s15s16;s14s18;d15;s13s14;s10s19;s9s20;s11;s12;s20;s20;s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s23;s24;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;2.8644,.9263,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;4.7387,2.4426,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;4.5295,1.4647,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.7609,2.6518,0;5.7166,2.2333,0;4.948,3.4204,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;
Duplicates	CHEMBL5197524
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197524.sdf