CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195554 (2538285)

Formula C₂₉H₂₀F₆N₆O₃

MW 614.51

InChIKey HVAPSGDEGXCRKI-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.73

logP 7.7292

PSA 114.2

MR 147.333

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.68107

PM7_Total_Energy_ev -8627.51882

PM7_Electronic_Energy_ev -64257.99272

PM7_Dipole_Debye 2.05591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 582.15

PM7_COSMO_Volue_cubic_ang 645.33

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 3.7206355180309103

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

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

Canonical_SMILES O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)CNc1ccc(cc1)C(F)(F)F

InChI 1/C29H20F6N6O3/c30-28(31,32)19-3-7-20(8-4-19)37-16-25(42)39-22-5-1-17(2-6-22)27-40-26(41-44-27)18-13-14-36-24(15-18)38-21-9-11-23(12-10-21)43-29(33,34)35/h1-15,37H,16H2,(H,36,38)(H,39,42)/f/h38-39H

InChI_3D 1S/C29H20F6N6O3/c30-28(31,32)19-3-7-20(8-4-19)37-16-25(42)39-22-5-1-17(2-6-22)27-40-26(41-44-27)18-13-14-36-24(15-18)38-21-9-11-23(12-10-21)43-29(33,34)35/h1-15,37H,16H2,(H,36,38)(H,39,42)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,27,16,17,18,21,19,20,22,23,26,24,25,28,29,39,40,41,42,43,44,30,35,33,34,31,32,36,38,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(30,31,32)(33,34,35)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;;d13;s1d2;s13d14;s3d4;s9d10;s5d6;s7d8;s11d12;s14;s17;s16;;s26;s18;;s15d23;s24d25;d24;s19s23;s20s26;s21s27;d26;s25s32;s22s29;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s33;s34;s35;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;3.2242,-9.2346,0;4.8103,-9.9378,0;2.6759,-4.0495,0;1.2739,-5.0716,0;3.6316,-8.3157,0;5.2177,-9.0188,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;3.8156,-10.041,0;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;4.4465,-6.4808,0;3.4104,-10.9552,0;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;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;4.3246,-11.3605,0;2.4962,-10.55,0;3.0051,-11.8694,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;2.7271,-9.2884,0;5.1043,-10.3422,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.3358,-7.9125,0;5.715,-8.9672,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;5.5328,-7.2358,0;

Duplicates CHEMBL5195554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.sdf

Formula	C₂₉H₂₀F₆N₆O₃
MW	614.51
InChIKey	HVAPSGDEGXCRKI-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.73
logP	7.7292
PSA	114.2
MR	147.333
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.68107
PM7_Total_Energy_ev	-8627.51882
PM7_Electronic_Energy_ev	-64257.99272
PM7_Dipole_Debye	2.05591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	582.15
PM7_COSMO_Volue_cubic_ang	645.33
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	3.7206355180309103
OPENEYE_Name	~{N}-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridyl]-1,2,4-oxadiazol-5-yl]phenyl]-2-[4-(trifluoromethyl)anilino]acetamide
SMILES	c1cc(ccc1c2nc(no2)c3ccnc(c3)Nc4ccc(cc4)OC(F)(F)F)NC(=O)CNc5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)c1onc(n1)c1ccnc(c1)Nc1ccc(cc1)OC(F)(F)F)CNc1ccc(cc1)C(F)(F)F
InChI	1/C29H20F6N6O3/c30-28(31,32)19-3-7-20(8-4-19)37-16-25(42)39-22-5-1-17(2-6-22)27-40-26(41-44-27)18-13-14-36-24(15-18)38-21-9-11-23(12-10-21)43-29(33,34)35/h1-15,37H,16H2,(H,36,38)(H,39,42)/f/h38-39H
InChI_3D	1S/C29H20F6N6O3/c30-28(31,32)19-3-7-20(8-4-19)37-16-25(42)39-22-5-1-17(2-6-22)27-40-26(41-44-27)18-13-14-36-24(15-18)38-21-9-11-23(12-10-21)43-29(33,34)35/h1-15,37H,16H2,(H,36,38)(H,39,42)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,14,27,16,17,18,21,19,20,22,23,26,24,25,28,29,39,40,41,42,43,44,30,35,33,34,31,32,36,38,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(30,31,32)(33,34,35)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;;;d13;s1d2;s13d14;s3d4;s9d10;s5d6;s7d8;s11d12;s14;s17;s16;;s26;s18;;s15d23;s24d25;d24;s19s23;s20s26;s21s27;d26;s25s32;s22s29;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s33;s34;s35;/rC:2.0838,-3.2373,0;.6818,-4.2594,0;3.2242,-9.2346,0;4.8103,-9.9378,0;2.6759,-4.0495,0;1.2739,-5.0716,0;3.6316,-8.3157,0;5.2177,-9.0188,0;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.0897,-3.3463,0;;3.8156,-10.041,0;1.7379,3.0001,0;2.274,-4.9708,0;4.6304,-8.2031,0;1.7439,5.0105,0;.8675,1.5027,0;0,-1,0;.5006,-2.5382,0;3.8574,-5.6728,0;4.4465,-6.4808,0;3.4104,-10.9552,0;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;5.0356,-7.2889,0;4.2627,-4.7586,0;-.4998,-2.5429,0;1.749,6.7605,0;4.3246,-11.3605,0;2.4962,-10.55,0;3.0051,-11.8694,0;3.114,6.3905,0;2.1191,8.1255,0;3.484,7.7554,0;2.2857,-2.7799,0;.1845,-4.3117,0;2.7271,-9.2884,0;5.1043,-10.3422,0;3.1729,-3.995,0;1.0699,-5.5281,0;3.3358,-7.9125,0;5.715,-8.9672,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8506,-6.1863,0;4.0425,-6.7754,0;2.1673,1.7489,0;2.6605,-6.236,0;5.5328,-7.2358,0;
Duplicates	CHEMBL5195554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195554.sdf