CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191406 (2533723)

Formula C₂₁H₂₅N₇O₂

MW 407.47

InChIKey LJKXPTXIXJNQIM-FHGMOFAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.5519

PSA 124

MR 114.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.60114

PM7_Total_Energy_ev -4808.29248

PM7_Electronic_Energy_ev -40712.46933

PM7_Dipole_Debye 7.42501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 430.47

PM7_COSMO_Volue_cubic_ang 482.65

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 2.9021440014114326

OPENEYE_Name 1-[2-[3-(4-amino-1,3,5-triazin-2-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexanol

SMILES C(#CC1(CCCCC1)O)c2ccc3c(c2)n(c(n3)NCCOC)c4ncnc(n4)N

Canonical_SMILES COCCNc1nc2c(n1c1ncnc(n1)N)cc(cc2)C#CC1(O)CCCCC1

InChI 1/C21H25N7O2/c1-30-12-11-23-19-26-16-6-5-15(7-10-21(29)8-3-2-4-9-21)13-17(16)28(19)20-25-14-24-18(22)27-20/h5-6,13-14,29H,2-4,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,25,27)/f/h23H,22H2

InChI_3D 1S/C21H25N7O2/c1-30-12-11-23-19-26-16-6-5-15(7-10-21(29)8-3-2-4-9-21)13-17(16)28(19)20-25-14-24-18(22)27-20/h5-6,13-14,29H,2-4,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,25,27)

AuxInfo 1/1/N:19,13,14,15,3,4,1,16,17,2,20,21,5,6,7,8,9,11,12,10,18,27,28,23,22,24,25,26,29,30/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s4;s5d8;;;;;s13;s13;s14;s15;s2s16s17;;;s20;d6s10;s6d11;s8d12;d10s11;s9s10s12;s11;s12s20;s18;s19s21;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s27;s27;s28;s29;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;.868,1.5137,0;4.2923,3.4289,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6422,3.9651,0;3.2858,.5022,0;-3.9424,4.7598,0;-2.9569,4.59,0;-4.5867,3.995,0;-2.6122,3.6457,0;-4.242,3.0508,0;-3.253,2.8713,0;6.286,-2.9617,0;4.7859,-.3637,0;5.2859,-1.2297,0;3.9816,2.4729,0;3.6242,4.1798,0;2.6938,-.3126,0;2.3316,3.0091,0;2.6938,1.3168,0;1.9709,4.7063,0;4.2858,.5023,0;-3.8533,1.2275,0;5.786,-2.0957,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.7817,3.5314,0;-4.3754,5.0099,0;-3.7723,5.23,0;-2.9584,5.09,0;-2.4647,4.6777,0;-5.0197,3.745,0;-4.9077,4.3784,0;-2.1799,3.897,0;-2.289,3.2643,0;-4.2435,2.5508,0;-4.7345,2.9645,0;5.853,-3.2118,0;6.719,-2.7117,0;6.536,-3.3947,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8529,-1.4798,0;5.7189,-.9797,0;2.1241,5.1823,0;1.4822,4.6009,0;4.5358,.9353,0;-3.5323,.8441,0;

Duplicates CHEMBL5191406

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.sdf

Formula	C₂₁H₂₅N₇O₂
MW	407.47
InChIKey	LJKXPTXIXJNQIM-FHGMOFAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.5519
PSA	124
MR	114.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.60114
PM7_Total_Energy_ev	-4808.29248
PM7_Electronic_Energy_ev	-40712.46933
PM7_Dipole_Debye	7.42501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	430.47
PM7_COSMO_Volue_cubic_ang	482.65
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	2.9021440014114326
OPENEYE_Name	1-[2-[3-(4-amino-1,3,5-triazin-2-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexanol
SMILES	C(#CC1(CCCCC1)O)c2ccc3c(c2)n(c(n3)NCCOC)c4ncnc(n4)N
Canonical_SMILES	COCCNc1nc2c(n1c1ncnc(n1)N)cc(cc2)C#CC1(O)CCCCC1
InChI	1/C21H25N7O2/c1-30-12-11-23-19-26-16-6-5-15(7-10-21(29)8-3-2-4-9-21)13-17(16)28(19)20-25-14-24-18(22)27-20/h5-6,13-14,29H,2-4,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,25,27)/f/h23H,22H2
InChI_3D	1S/C21H25N7O2/c1-30-12-11-23-19-26-16-6-5-15(7-10-21(29)8-3-2-4-9-21)13-17(16)28(19)20-25-14-24-18(22)27-20/h5-6,13-14,29H,2-4,8-9,11-12H2,1H3,(H,23,26)(H2,22,24,25,27)
AuxInfo	1/1/N:19,13,14,15,3,4,1,16,17,2,20,21,5,6,7,8,9,11,12,10,18,27,28,23,22,24,25,26,29,30/E:(3,4)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s4;s5d8;;;;;s13;s13;s14;s15;s2s16s17;;;s20;d6s10;s6d11;s8d12;d10s11;s9s10s12;s11;s12s20;s18;s19s21;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s27;s27;s28;s29;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;.868,1.5137,0;4.2923,3.4289,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;2.6422,3.9651,0;3.2858,.5022,0;-3.9424,4.7598,0;-2.9569,4.59,0;-4.5867,3.995,0;-2.6122,3.6457,0;-4.242,3.0508,0;-3.253,2.8713,0;6.286,-2.9617,0;4.7859,-.3637,0;5.2859,-1.2297,0;3.9816,2.4729,0;3.6242,4.1798,0;2.6938,-.3126,0;2.3316,3.0091,0;2.6938,1.3168,0;1.9709,4.7063,0;4.2858,.5023,0;-3.8533,1.2275,0;5.786,-2.0957,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;4.7817,3.5314,0;-4.3754,5.0099,0;-3.7723,5.23,0;-2.9584,5.09,0;-2.4647,4.6777,0;-5.0197,3.745,0;-4.9077,4.3784,0;-2.1799,3.897,0;-2.289,3.2643,0;-4.2435,2.5508,0;-4.7345,2.9645,0;5.853,-3.2118,0;6.719,-2.7117,0;6.536,-3.3947,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8529,-1.4798,0;5.7189,-.9797,0;2.1241,5.1823,0;1.4822,4.6009,0;4.5358,.9353,0;-3.5323,.8441,0;
Duplicates	CHEMBL5191406
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191406.sdf