CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198069 (2540979)

Formula C₂₃H₁₆F₃N₅O₃

MW 467.41

InChIKey LGFAOLQFDHQEHB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.2808

PSA 116.93

MR 115.641

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.95191

PM7_Total_Energy_ev -6252.1059

PM7_Electronic_Energy_ev -49065.09524

PM7_Dipole_Debye 2.67349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 435.43

PM7_COSMO_Volue_cubic_ang 506.45

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.542204774535809

OPENEYE_Name 3-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]propanehydroxamic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)CCC(=O)NO

Canonical_SMILES ONC(=O)CCc1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2

InChI 1/C23H16F3N5O3/c24-23(25,26)13-7-5-12(6-8-13)20-21-15(14-3-1-2-4-16(14)27-21)11-17(28-20)22-30-29-19(34-22)10-9-18(32)31-33/h1-8,11,27,33H,9-10H2,(H,31,32)/f/h31H

InChI_3D 1S/C23H16F3N5O3/c24-23(25,26)13-7-5-12(6-8-13)20-21-15(14-3-1-2-4-16(14)27-21)11-17(28-20)22-30-29-19(34-22)10-9-18(32)31-33/h1-8,11,27,33H,9-10H2,(H,31,32)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,22,21,9,12,13,10,11,14,16,20,19,17,15,18,23,32,33,34,27,24,26,25,28,29,31,30/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9s10;s4d5;s6d7;d8s10;s11;s9;s12d15;s16;;;s19;s20s21;s13;d16s17;d18;d19s25;s14s15;s20;d20;s18s19;s28;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s27;s28;s31;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.6382,-2.2215,0;5.9554,-5.2047,0;5.7439,-3.2159,0;5.8496,-4.2103,0;5.1854,5.5195,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;6.8694,-5.6103,0;5.1471,-5.7934,0;4.7697,-1.725,0;6.9751,-6.6047,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;3.1701,-.6803,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.3524,-4.2631,0;6.3468,-4.1574,0;2.1548,2.5893,0;7.2736,-5.3159,0;7.4321,-6.8075,0;

Duplicates CHEMBL5198069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.sdf

Formula	C₂₃H₁₆F₃N₅O₃
MW	467.41
InChIKey	LGFAOLQFDHQEHB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.2808
PSA	116.93
MR	115.641
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.95191
PM7_Total_Energy_ev	-6252.1059
PM7_Electronic_Energy_ev	-49065.09524
PM7_Dipole_Debye	2.67349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	435.43
PM7_COSMO_Volue_cubic_ang	506.45
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.542204774535809
OPENEYE_Name	3-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]propanehydroxamic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)CCC(=O)NO
Canonical_SMILES	ONC(=O)CCc1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2
InChI	1/C23H16F3N5O3/c24-23(25,26)13-7-5-12(6-8-13)20-21-15(14-3-1-2-4-16(14)27-21)11-17(28-20)22-30-29-19(34-22)10-9-18(32)31-33/h1-8,11,27,33H,9-10H2,(H,31,32)/f/h31H
InChI_3D	1S/C23H16F3N5O3/c24-23(25,26)13-7-5-12(6-8-13)20-21-15(14-3-1-2-4-16(14)27-21)11-17(28-20)22-30-29-19(34-22)10-9-18(32)31-33/h1-8,11,27,33H,9-10H2,(H,31,32)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,22,21,9,12,13,10,11,14,16,20,19,17,15,18,23,32,33,34,27,24,26,25,28,29,31,30/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9s10;s4d5;s6d7;d8s10;s11;s9;s12d15;s16;;;s19;s20s21;s13;d16s17;d18;d19s25;s14s15;s20;d20;s18s19;s28;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s27;s28;s31;/rC:;-.3143,.9606,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;3.8952,4.3527,0;5.5457,3.8177,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;4.877,4.5682,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;3.9487,1.7045,0;4.9782,-.7423,0;5.6382,-2.2215,0;5.9554,-5.2047,0;5.7439,-3.2159,0;5.8496,-4.2103,0;5.1854,5.5195,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;6.8694,-5.6103,0;5.1471,-5.7934,0;4.7697,-1.725,0;6.9751,-6.6047,0;4.2341,5.8278,0;6.1366,5.2111,0;5.4937,6.4707,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;3.5593,4.7231,0;6.035,3.9206,0;.2068,2.1833,0;3.1701,-.6803,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.3524,-4.2631,0;6.3468,-4.1574,0;2.1548,2.5893,0;7.2736,-5.3159,0;7.4321,-6.8075,0;
Duplicates	CHEMBL5198069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198069.sdf