CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187023 (2528902)

Formula C₂₅H₂₀F₃N₅O₃

MW 495.46

InChIKey QAXZYFCMHHCIBX-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.33

logP 6.061

PSA 116.93

MR 125.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.16408

PM7_Total_Energy_ev -6552.13196

PM7_Electronic_Energy_ev -55830.26226

PM7_Dipole_Debye 2.82073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 444.93

PM7_COSMO_Volue_cubic_ang 548.67

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.5223903741541727

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

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

Canonical_SMILES ONC(=O)CCCCc1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2

InChI 1/C25H20F3N5O3/c26-25(27,28)15-11-9-14(10-12-15)22-23-17(16-5-1-2-6-18(16)29-23)13-19(30-22)24-32-31-21(36-24)8-4-3-7-20(34)33-35/h1-2,5-6,9-13,29,35H,3-4,7-8H2,(H,33,34)/f/h33H

InChI_3D 1S/C25H20F3N5O3/c26-25(27,28)15-11-9-14(10-12-15)22-23-17(16-5-1-2-6-18(16)29-23)13-19(30-22)24-32-31-21(36-24)8-4-3-7-20(34)33-35/h1-2,5-6,9-13,29,35H,3-4,7-8H2,(H,33,34)

AuxInfo 1/1/N:1,2,24,23,3,8,22,21,4,5,6,7,9,12,13,10,11,14,16,20,19,17,15,18,25,34,35,36,29,26,28,27,30,31,33,32/E:(9,10)(11,12)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9s10;s4d5;s6d7;d8s10;s11;s9;s12d15;s16;;;s19;s20;s21;s22s23;s13;d16s17;d18;d19s27;s14s15;s20;d20;s18s19;s30;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s33;/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;6.1668,-7.1935,0;5.7439,-3.2159,0;6.0611,-6.1991,0;5.8496,-4.2103,0;5.9554,-5.2047,0;5.1854,5.5195,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;7.0809,-7.5991,0;5.3585,-7.7822,0;4.7697,-1.725,0;7.1866,-8.5935,0;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;5.5639,-6.2519,0;6.5583,-6.1462,0;6.3468,-4.1574,0;5.3524,-4.2631,0;5.4582,-5.2575,0;6.4526,-5.1518,0;2.1548,2.5893,0;7.485,-7.3047,0;7.6436,-8.7963,0;

Duplicates CHEMBL5187023

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.sdf

Formula	C₂₅H₂₀F₃N₅O₃
MW	495.46
InChIKey	QAXZYFCMHHCIBX-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.33
logP	6.061
PSA	116.93
MR	125.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.16408
PM7_Total_Energy_ev	-6552.13196
PM7_Electronic_Energy_ev	-55830.26226
PM7_Dipole_Debye	2.82073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	444.93
PM7_COSMO_Volue_cubic_ang	548.67
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.5223903741541727
OPENEYE_Name	5-[5-[1-[4-(trifluoromethyl)phenyl]-9~{H}-pyrido[3,4-b]indol-3-yl]-1,3,4-oxadiazol-2-yl]pentanehydroxamic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)C(F)(F)F)c5nnc(o5)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCc1nnc(o1)c1nc(c2ccc(cc2)C(F)(F)F)c2c(c1)c1ccccc1[nH]2
InChI	1/C25H20F3N5O3/c26-25(27,28)15-11-9-14(10-12-15)22-23-17(16-5-1-2-6-18(16)29-23)13-19(30-22)24-32-31-21(36-24)8-4-3-7-20(34)33-35/h1-2,5-6,9-13,29,35H,3-4,7-8H2,(H,33,34)/f/h33H
InChI_3D	1S/C25H20F3N5O3/c26-25(27,28)15-11-9-14(10-12-15)22-23-17(16-5-1-2-6-18(16)29-23)13-19(30-22)24-32-31-21(36-24)8-4-3-7-20(34)33-35/h1-2,5-6,9-13,29,35H,3-4,7-8H2,(H,33,34)
AuxInfo	1/1/N:1,2,24,23,3,8,22,21,4,5,6,7,9,12,13,10,11,14,16,20,19,17,15,18,25,34,35,36,29,26,28,27,30,31,33,32/E:(9,10)(11,12)(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9s10;s4d5;s6d7;d8s10;s11;s9;s12d15;s16;;;s19;s20;s21;s22s23;s13;d16s17;d18;d19s27;s14s15;s20;d20;s18s19;s30;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s33;/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;6.1668,-7.1935,0;5.7439,-3.2159,0;6.0611,-6.1991,0;5.8496,-4.2103,0;5.9554,-5.2047,0;5.1854,5.5195,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;7.0809,-7.5991,0;5.3585,-7.7822,0;4.7697,-1.725,0;7.1866,-8.5935,0;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;5.5639,-6.2519,0;6.5583,-6.1462,0;6.3468,-4.1574,0;5.3524,-4.2631,0;5.4582,-5.2575,0;6.4526,-5.1518,0;2.1548,2.5893,0;7.485,-7.3047,0;7.6436,-8.7963,0;
Duplicates	CHEMBL5187023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187023.sdf