CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195322 (2538023)

Formula C₂₆H₂₅N₉O

MW 479.54

InChIKey CHYGCIUZUYLHGP-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 4.10248

PSA 124.65

MR 138.376

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.23535

PM7_Total_Energy_ev -5499.18703

PM7_Electronic_Energy_ev -47845.59247

PM7_Dipole_Debye 2.24603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.034

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 503.51

PM7_COSMO_Volue_cubic_ang 570.46

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.034

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 3.2651162790697676

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[4-(1,2,4-triazol-1-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)n5cncn5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)n1cncn1

InChI 1/C26H25N9O/c27-12-14-29-25(36)20-3-1-19(2-4-20)24-9-13-30-26(33-24)32-21-5-7-22(8-6-21)34-15-10-23(11-16-34)35-18-28-17-31-35/h1-9,13,17-18,23H,10-11,14-16H2,(H,29,36)(H,30,32,33)/f/h29,32H

InChI_3D 1S/C26H25N9O/c27-12-14-29-25(36)20-3-1-19(2-4-20)24-9-13-30-26(33-24)32-21-5-7-22(8-6-21)34-15-10-23(11-16-34)35-18-28-17-31-35/h1-9,13,17-18,23H,10-11,14-16H2,(H,29,36)(H,30,32,33)

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,10,21,22,1,11,26,23,24,12,13,14,15,17,16,25,18,20,19,27,29,35,28,30,34,31,33,32,36/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;;;s2d3;s4d5;s6d7;s8d9;s10s14;;s15;;;s21;s22;s21s22;s1;t1;s11d19;s12d13;d12;d18s19;s13s25s30;s16s23s24;s17s19;s20s26;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s34;s35;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;10.9686,-.4724,0;10.2506,-1.9219,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;11.1372,-1.4596,0;9.9779,-.3253,0;1.7348,0,0;9.5323,-1.2256,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;11.3183,-.115,0;10.1785,-2.4167,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;

Duplicates CHEMBL5195322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.sdf

Formula	C₂₆H₂₅N₉O
MW	479.54
InChIKey	CHYGCIUZUYLHGP-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	4.10248
PSA	124.65
MR	138.376
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.23535
PM7_Total_Energy_ev	-5499.18703
PM7_Electronic_Energy_ev	-47845.59247
PM7_Dipole_Debye	2.24603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.034
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	503.51
PM7_COSMO_Volue_cubic_ang	570.46
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.034
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	3.2651162790697676
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[4-(1,2,4-triazol-1-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)n5cncn5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)n1cncn1
InChI	1/C26H25N9O/c27-12-14-29-25(36)20-3-1-19(2-4-20)24-9-13-30-26(33-24)32-21-5-7-22(8-6-21)34-15-10-23(11-16-34)35-18-28-17-31-35/h1-9,13,17-18,23H,10-11,14-16H2,(H,29,36)(H,30,32,33)/f/h29,32H
InChI_3D	1S/C26H25N9O/c27-12-14-29-25(36)20-3-1-19(2-4-20)24-9-13-30-26(33-24)32-21-5-7-22(8-6-21)34-15-10-23(11-16-34)35-18-28-17-31-35/h1-9,13,17-18,23H,10-11,14-16H2,(H,29,36)(H,30,32,33)
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,10,21,22,1,11,26,23,24,12,13,14,15,17,16,25,18,20,19,27,29,35,28,30,34,31,33,32,36/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;;;s2d3;s4d5;s6d7;s8d9;s10s14;;s15;;;s21;s22;s21s22;s1;t1;s11d19;s12d13;d12;d18s19;s13s25s30;s16s23s24;s17s19;s20s26;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s34;s35;/rC:1.7334,-7.008,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;;0,1.0051,0;10.9686,-.4724,0;10.2506,-1.9219,0;.8674,-1.4976,0;.8674,-3.508,0;5.205,-.0101,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-4.508,0;6.9417,-2.0229,0;7.8135,-.5228,0;6.0726,-1.5178,0;6.9444,-.0177,0;7.8077,-1.5229,0;1.7334,-6.008,0;1.7334,-8.008,0;.8674,1.5126,0;11.1372,-1.4596,0;9.9779,-.3253,0;1.7348,0,0;9.5323,-1.2256,0;6.0696,-.5126,0;2.6023,1.5026,0;1.7334,-5.008,0;.0014,-5.008,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4339,-3.249,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.4327,-.2506,0;-.4337,1.2538,0;11.3183,-.115,0;10.1785,-2.4167,0;7.2627,-2.4062,0;6.6195,-2.4053,0;7.9863,-.0537,0;8.3055,-.612,0;5.9011,-1.9875,0;5.5801,-1.4315,0;6.6257,.3675,0;7.2677,.3637,0;7.9778,-1.993,0;1.2334,-6.008,0;2.2334,-6.008,0;2.6037,2.0026,0;2.1664,-4.758,0;
Duplicates	CHEMBL5195322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195322.sdf