CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186017 (2527834)

Formula C₃₂H₂₂N₆O₂

MW 522.57

InChIKey QDKZJGVQZLTDOM-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 7.5888

PSA 122.72

MR 156.382

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.25651

PM7_Total_Energy_ev -5932.44096

PM7_Electronic_Energy_ev -53400.83176

PM7_Dipole_Debye 9.6419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 529.52

PM7_COSMO_Volue_cubic_ang 601

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 3.3462477490151943

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

SMILES c1ccc(cc1)c2c3c(cc(n2)c4nnc(o4)c5ccc(cc5)C(=O)Nc6ccccc6N)c7ccccc7[nH]3

Canonical_SMILES O=C(c1ccc(cc1)c1nnc(o1)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1ccccc1N

InChI 1/C32H22N6O2/c33-24-11-5-7-13-26(24)36-30(39)20-14-16-21(17-15-20)31-37-38-32(40-31)27-18-23-22-10-4-6-12-25(22)34-29(23)28(35-27)19-8-2-1-3-9-19/h1-18,34H,33H2,(H,36,39)/f/h36H

InChI_3D 1S/C32H22N6O2/c33-24-11-5-7-13-26(24)36-30(39)20-14-16-21(17-15-20)31-37-38-32(40-31)27-18-23-22-10-4-6-12-25(22)34-29(23)28(35-27)19-8-2-1-3-9-19/h1-18,34H,33H2,(H,36,39)

AuxInfo 1/1/N:1,3,4,2,6,5,7,9,10,8,16,15,17,13,14,11,12,18,21,23,22,19,20,26,24,27,28,29,25,32,30,31,37,36,33,38,34,35,39,40/E:(2,3)(8,9)(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;;;d11;s12;s5;s6;s7;;d8;d18s19;d9s10;s11d12;s13d14;d15s19;s20;d16;d17s26;s18;s21d25;s22;s28;s23;d28s29;d30;d31s34;s24s25;s26;s27s32;d32;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s36;s37;s37;s38;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;5.5707,-9.7924,0;6.3807,-9.2059,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;4.9324,-3.803,0;6.6577,-3.6195,0;5.0387,-4.8025,0;6.764,-4.6191,0;.3605,1.7075,0;4.6555,-9.3894,0;6.2745,-8.2064,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.7424,-3.2165,0;5.955,-5.2157,0;1.3429,1.4971,0;2.9705,1.497,0;4.5492,-8.3898,0;5.3582,-7.7932,0;4.3095,.0013,0;3.9487,1.7045,0;5.6367,-2.2221,0;4.9782,-.7423,0;6.0607,-6.2101,0;4.6201,.9615,0;6.3795,-1.5503,0;5.9724,-.6353,0;2.1552,2.0893,0;3.634,-7.9869,0;5.2524,-6.7988,0;6.9748,-6.6157,0;4.7666,-1.72,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;5.6236,-10.2895,0;6.8375,-9.4094,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;4.4757,-3.5995,0;7.0614,-3.3246,0;4.6337,-5.0957,0;7.2216,-4.8206,0;.2068,2.1833,0;4.2517,-9.6843,0;6.6795,-7.9132,0;3.1701,-.6803,0;2.1548,2.5893,0;3.5796,-7.4898,0;3.2307,-8.2824,0;4.7954,-6.596,0;

Duplicates CHEMBL5186017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.sdf

Formula	C₃₂H₂₂N₆O₂
MW	522.57
InChIKey	QDKZJGVQZLTDOM-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	7.5888
PSA	122.72
MR	156.382
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.25651
PM7_Total_Energy_ev	-5932.44096
PM7_Electronic_Energy_ev	-53400.83176
PM7_Dipole_Debye	9.6419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	529.52
PM7_COSMO_Volue_cubic_ang	601
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	3.3462477490151943
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[5-(1-phenyl-9~{H}-pyrido[3,4-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILES	c1ccc(cc1)c2c3c(cc(n2)c4nnc(o4)c5ccc(cc5)C(=O)Nc6ccccc6N)c7ccccc7[nH]3
Canonical_SMILES	O=C(c1ccc(cc1)c1nnc(o1)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)Nc1ccccc1N
InChI	1/C32H22N6O2/c33-24-11-5-7-13-26(24)36-30(39)20-14-16-21(17-15-20)31-37-38-32(40-31)27-18-23-22-10-4-6-12-25(22)34-29(23)28(35-27)19-8-2-1-3-9-19/h1-18,34H,33H2,(H,36,39)/f/h36H
InChI_3D	1S/C32H22N6O2/c33-24-11-5-7-13-26(24)36-30(39)20-14-16-21(17-15-20)31-37-38-32(40-31)27-18-23-22-10-4-6-12-25(22)34-29(23)28(35-27)19-8-2-1-3-9-19/h1-18,34H,33H2,(H,36,39)
AuxInfo	1/1/N:1,3,4,2,6,5,7,9,10,8,16,15,17,13,14,11,12,18,21,23,22,19,20,26,24,27,28,29,25,32,30,31,37,36,33,38,34,35,39,40/E:(2,3)(8,9)(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;;;d11;s12;s5;s6;s7;;d8;d18s19;d9s10;s11d12;s13d14;d15s19;s20;d16;d17s26;s18;s21d25;s22;s28;s23;d28s29;d30;d31s34;s24s25;s26;s27s32;d32;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s36;s37;s37;s38;/rC:4.877,4.5682,0;;5.5488,3.8274,0;3.8984,4.3624,0;-.3143,.9606,0;5.5707,-9.7924,0;6.3807,-9.2059,0;.9816,-.2059,0;5.2388,2.8712,0;3.5884,3.4062,0;4.9324,-3.803,0;6.6577,-3.6195,0;5.0387,-4.8025,0;6.764,-4.6191,0;.3605,1.7075,0;4.6555,-9.3894,0;6.2745,-8.2064,0;3.3258,-.2052,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;5.7424,-3.2165,0;5.955,-5.2157,0;1.3429,1.4971,0;2.9705,1.497,0;4.5492,-8.3898,0;5.3582,-7.7932,0;4.3095,.0013,0;3.9487,1.7045,0;5.6367,-2.2221,0;4.9782,-.7423,0;6.0607,-6.2101,0;4.6201,.9615,0;6.3795,-1.5503,0;5.9724,-.6353,0;2.1552,2.0893,0;3.634,-7.9869,0;5.2524,-6.7988,0;6.9748,-6.6157,0;4.7666,-1.72,0;5.0312,5.0438,0;-.3337,-.3724,0;6.0377,3.9324,0;3.5641,4.7343,0;-.8034,1.0645,0;5.6236,-10.2895,0;6.8375,-9.4094,0;1.1369,-.6812,0;5.5748,2.5009,0;3.0991,3.3034,0;4.4757,-3.5995,0;7.0614,-3.3246,0;4.6337,-5.0957,0;7.2216,-4.8206,0;.2068,2.1833,0;4.2517,-9.6843,0;6.6795,-7.9132,0;3.1701,-.6803,0;2.1548,2.5893,0;3.5796,-7.4898,0;3.2307,-8.2824,0;4.7954,-6.596,0;
Duplicates	CHEMBL5186017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186017.sdf