CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194251 (2536849)

Formula C₂₉H₂₃F₃N₆O₄

MW 576.54

InChIKey HPSCXZIDTJZKBM-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.719

PSA 123.43

MR 148.823

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.71172

PM7_Total_Energy_ev -7565.10546

PM7_Electronic_Energy_ev -58948.27464

PM7_Dipole_Debye 6.66608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.986

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 571.98

PM7_COSMO_Volue_cubic_ang 628.64

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 7.986

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 3.441917358229599

OPENEYE_Name 2-(4-methoxyanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide

SMILES c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)CNc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)NCC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C29H23F3N6O4/c1-40-23-10-6-20(7-11-23)34-17-26(39)36-22-4-2-18(3-5-22)28-37-27(38-42-28)19-14-15-33-25(16-19)35-21-8-12-24(13-9-21)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H

InChI_3D 1S/C29H23F3N6O4/c1-40-23-10-6-20(7-11-23)34-17-26(39)36-22-4-2-18(3-5-22)28-37-27(38-42-28)19-14-15-33-25(16-19)35-21-8-12-24(13-9-21)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)

AuxInfo 1/1/N:27,1,2,3,4,7,8,5,6,11,12,9,10,13,15,14,28,16,17,20,18,19,21,22,23,26,24,25,29,40,41,42,30,35,33,34,31,32,36,38,39,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;d7;s8;;;d13;s1d2;s13d14;s5d6;s3d4;s7d8;s11d12;s9d10;s14;s17;s16;;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s28;d26;s25s32;s21s27;s22s29;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s33;s34;s35;/rC:.6818,-4.2594,0;2.0838,-3.2373,0;1.2739,-5.0716,0;2.6759,-4.0495,0;2.6069,3.4951,0;.8719,3.5002,0;5.2171,-9.0129,0;5.033,-7.2877,0;2.6099,4.5003,0;.8749,4.5054,0;6.2167,-8.9062,0;6.0325,-7.181,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;6.6294,-7.9897,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;2.4578,-6.6931,0;8.2129,-8.6916,0;3.0469,-7.5012,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;3.636,-8.3092,0;1.4635,-6.7992,0;-.4998,-2.5429,0;7.6238,-7.8836,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;.1845,-4.3117,0;2.2857,-2.7799,0;1.0699,-5.5281,0;3.1729,-3.995,0;3.0388,3.2432,0;.4385,3.2508,0;5.0139,-9.4697,0;4.7379,-6.8841,0;3.0444,4.7477,0;.4419,4.7554,0;6.51,-9.3111,0;6.2338,-6.7233,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.8088,-8.9862,0;8.6169,-8.3971,0;8.5074,-9.0957,0;2.6429,-7.7957,0;3.451,-7.2066,0;2.1673,1.7489,0;3.3603,-5.7258,0;3.4334,-8.7663,0;

Duplicates CHEMBL5194251

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.sdf

Formula	C₂₉H₂₃F₃N₆O₄
MW	576.54
InChIKey	HPSCXZIDTJZKBM-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.719
PSA	123.43
MR	148.823
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.71172
PM7_Total_Energy_ev	-7565.10546
PM7_Electronic_Energy_ev	-58948.27464
PM7_Dipole_Debye	6.66608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.986
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	571.98
PM7_COSMO_Volue_cubic_ang	628.64
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	7.986
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	3.441917358229599
OPENEYE_Name	2-(4-methoxyanilino)-~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILES	c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)CNc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)NCC(=O)Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C29H23F3N6O4/c1-40-23-10-6-20(7-11-23)34-17-26(39)36-22-4-2-18(3-5-22)28-37-27(38-42-28)19-14-15-33-25(16-19)35-21-8-12-24(13-9-21)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)/f/h35-36H
InChI_3D	1S/C29H23F3N6O4/c1-40-23-10-6-20(7-11-23)34-17-26(39)36-22-4-2-18(3-5-22)28-37-27(38-42-28)19-14-15-33-25(16-19)35-21-8-12-24(13-9-21)41-29(30,31)32/h2-16,34H,17H2,1H3,(H,33,35)(H,36,39)
AuxInfo	1/1/N:27,1,2,3,4,7,8,5,6,11,12,9,10,13,15,14,28,16,17,20,18,19,21,22,23,26,24,25,29,40,41,42,30,35,33,34,31,32,36,38,39,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(30,31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;d7;s8;;;d13;s1d2;s13d14;s5d6;s3d4;s7d8;s11d12;s9d10;s14;s17;s16;;;s26;;s15d23;s24d25;d24;s18s23;s19s26;s20s28;d26;s25s32;s21s27;s22s29;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s33;s34;s35;/rC:.6818,-4.2594,0;2.0838,-3.2373,0;1.2739,-5.0716,0;2.6759,-4.0495,0;2.6069,3.4951,0;.8719,3.5002,0;5.2171,-9.0129,0;5.033,-7.2877,0;2.6099,4.5003,0;.8749,4.5054,0;6.2167,-8.9062,0;6.0325,-7.181,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;6.6294,-7.9897,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;2.4578,-6.6931,0;8.2129,-8.6916,0;3.0469,-7.5012,0;2.6165,7.258,0;0,2.0104,0;.8109,-1.5877,0;-.811,-1.5877,0;1.735,2.0001,0;2.8631,-5.7789,0;3.636,-8.3092,0;1.4635,-6.7992,0;-.4998,-2.5429,0;7.6238,-7.8836,0;1.749,6.7605,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;.1845,-4.3117,0;2.2857,-2.7799,0;1.0699,-5.5281,0;3.1729,-3.995,0;3.0388,3.2432,0;.4385,3.2508,0;5.0139,-9.4697,0;4.7379,-6.8841,0;3.0444,4.7477,0;.4419,4.7554,0;6.51,-9.3111,0;6.2338,-6.7233,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.8088,-8.9862,0;8.6169,-8.3971,0;8.5074,-9.0957,0;2.6429,-7.7957,0;3.451,-7.2066,0;2.1673,1.7489,0;3.3603,-5.7258,0;3.4334,-8.7663,0;
Duplicates	CHEMBL5194251
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194251.sdf