CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190967 (2533230)

Formula C₂₃H₁₉N₅O₃

MW 413.43

InChIKey XIQRGSVLZCGZCP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

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 3.93

logP 4.6521

PSA 116.93

MR 115.446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.36674

PM7_Total_Energy_ev -4895.05906

PM7_Electronic_Energy_ev -39727.35429

PM7_Dipole_Debye 2.91182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 425.09

PM7_COSMO_Volue_cubic_ang 468.36

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.0402254397394137

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

SMILES c1ccc(cc1)c2c3c(cc(n2)c4nnc(o4)CCCC(=O)NO)c5ccccc5[nH]3

Canonical_SMILES ONC(=O)CCCc1nnc(o1)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2

InChI 1/C23H19N5O3/c29-19(28-30)11-6-12-20-26-27-23(31-20)18-13-16-15-9-4-5-10-17(15)24-22(16)21(25-18)14-7-2-1-3-8-14/h1-5,7-10,13,24,30H,6,11-12H2,(H,28,29)/f/h28H

InChI_3D 1S/C23H19N5O3/c29-19(28-30)11-6-12-20-26-27-23(31-20)18-13-16-15-9-4-5-10-17(15)24-22(16)21(25-18)14-7-2-1-3-8-14/h1-5,7-10,13,24,30H,6,11-12H2,(H,28,29)

AuxInfo 1/1/N:1,3,4,2,5,23,7,8,6,9,22,21,10,13,11,12,14,16,20,19,17,15,18,27,24,26,25,28,29,31,30/E:(2,3)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s10;s13d15;s16;;;s19;s20;s21s22;d16s17;d18;d19s25;s14s15;s20;d20;s18s19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s27;s28;s31;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;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;6.0611,-6.1991,0;5.7439,-3.2159,0;5.9554,-5.2047,0;5.8496,-4.2103,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;6.9751,-6.6047,0;5.2528,-6.7878,0;4.7697,-1.725,0;7.0809,-7.5991,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;.2068,2.1833,0;3.1701,-.6803,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.4582,-5.2575,0;6.4526,-5.1518,0;6.3468,-4.1574,0;5.3524,-4.2631,0;2.1548,2.5893,0;7.3793,-6.3103,0;7.5379,-7.8019,0;

Duplicates CHEMBL5190967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.sdf

Formula	C₂₃H₁₉N₅O₃
MW	413.43
InChIKey	XIQRGSVLZCGZCP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
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	3.93
logP	4.6521
PSA	116.93
MR	115.446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.36674
PM7_Total_Energy_ev	-4895.05906
PM7_Electronic_Energy_ev	-39727.35429
PM7_Dipole_Debye	2.91182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	425.09
PM7_COSMO_Volue_cubic_ang	468.36
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.0402254397394137
OPENEYE_Name	4-[5-(1-phenyl-9~{H}-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]butanehydroxamic acid
SMILES	c1ccc(cc1)c2c3c(cc(n2)c4nnc(o4)CCCC(=O)NO)c5ccccc5[nH]3
Canonical_SMILES	ONC(=O)CCCc1nnc(o1)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
InChI	1/C23H19N5O3/c29-19(28-30)11-6-12-20-26-27-23(31-20)18-13-16-15-9-4-5-10-17(15)24-22(16)21(25-18)14-7-2-1-3-8-14/h1-5,7-10,13,24,30H,6,11-12H2,(H,28,29)/f/h28H
InChI_3D	1S/C23H19N5O3/c29-19(28-30)11-6-12-20-26-27-23(31-20)18-13-16-15-9-4-5-10-17(15)24-22(16)21(25-18)14-7-2-1-3-8-14/h1-5,7-10,13,24,30H,6,11-12H2,(H,28,29)
AuxInfo	1/1/N:1,3,4,2,5,23,7,8,6,9,22,21,10,13,11,12,14,16,20,19,17,15,18,27,24,26,25,28,29,31,30/E:(2,3)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;s12;s10;s13d15;s16;;;s19;s20;s21s22;d16s17;d18;d19s25;s14s15;s20;d20;s18s19;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s27;s28;s31;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;.3605,1.7075,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;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;6.0611,-6.1991,0;5.7439,-3.2159,0;5.9554,-5.2047,0;5.8496,-4.2103,0;4.6201,.9615,0;5.9744,-.6392,0;6.3825,-1.5538,0;2.1552,2.0893,0;6.9751,-6.6047,0;5.2528,-6.7878,0;4.7697,-1.725,0;7.0809,-7.5991,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;.2068,2.1833,0;3.1701,-.6803,0;6.2411,-3.163,0;5.2467,-3.2687,0;5.4582,-5.2575,0;6.4526,-5.1518,0;6.3468,-4.1574,0;5.3524,-4.2631,0;2.1548,2.5893,0;7.3793,-6.3103,0;7.5379,-7.8019,0;
Duplicates	CHEMBL5190967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190967.sdf