CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185523 (2527310)

Formula C₁₇H₁₉N₅O

MW 309.37

InChIKey JABMGIWPHDQZBN-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.4064

PSA 86.46

MR 88.5926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.41735

PM7_Total_Energy_ev -3570.48105

PM7_Electronic_Energy_ev -27744.8139

PM7_Dipole_Debye 2.89668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 322.39

PM7_COSMO_Volue_cubic_ang 366.92

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 3.086734273318872

OPENEYE_Name 4-(1~{H}-benzimidazol-2-yl)-~{N}-cyclohexyl-1~{H}-imidazole-5-carboxamide

SMILES c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCCC4

Canonical_SMILES O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NC1CCCCC1

InChI 1/C17H19N5O/c23-17(20-11-6-2-1-3-7-11)15-14(18-10-19-15)16-21-12-8-4-5-9-13(12)22-16/h4-5,8-11H,1-3,6-7H2,(H,18,19)(H,20,23)(H,21,22)/f/h19-21H

InChI_3D 1S/C17H19N5O/c23-17(20-11-6-2-1-3-7-11)15-14(18-10-19-15)16-21-12-8-4-5-9-13(12)22-16/h4-5,8-11H,1-3,6-7H2,(H,18,19)(H,20,23)(H,21,22)

AuxInfo 1/1/N:12,13,14,1,2,15,16,3,4,5,17,6,7,8,9,10,11,18,20,22,19,21,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(21,22)/F:12,13,14,2,1,15,16,4,3,5,17,7,6,8,9,10,11,18,20,22,21,19,23/E:(2,3)(6,7)/rA:42nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;s12;s12;s13;s14;s15s16;d5s8;s6d10;s5s9;s7s10;s11s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;4.5641,-1.2565,0;5.4422,-5.528,0;6.0599,-4.7416,0;4.4514,-5.392,0;5.6831,-3.8097,0;4.0746,-4.4601,0;4.6885,-3.6642,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2329,1.297,0;5.2883,-6.0037,0;5.8835,-5.763,0;6.3939,-5.1137,0;6.4841,-4.4769,0;3.9625,-5.4966,0;4.47,-5.8917,0;6.1723,-3.7065,0;5.6674,-3.3099,0;3.7385,-4.09,0;3.6512,-4.726,0;4.2465,-3.4305,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;

Duplicates CHEMBL5185523

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.sdf

Formula	C₁₇H₁₉N₅O
MW	309.37
InChIKey	JABMGIWPHDQZBN-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.4064
PSA	86.46
MR	88.5926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.41735
PM7_Total_Energy_ev	-3570.48105
PM7_Electronic_Energy_ev	-27744.8139
PM7_Dipole_Debye	2.89668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	322.39
PM7_COSMO_Volue_cubic_ang	366.92
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	3.086734273318872
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)-~{N}-cyclohexyl-1~{H}-imidazole-5-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCCC4
Canonical_SMILES	O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NC1CCCCC1
InChI	1/C17H19N5O/c23-17(20-11-6-2-1-3-7-11)15-14(18-10-19-15)16-21-12-8-4-5-9-13(12)22-16/h4-5,8-11H,1-3,6-7H2,(H,18,19)(H,20,23)(H,21,22)/f/h19-21H
InChI_3D	1S/C17H19N5O/c23-17(20-11-6-2-1-3-7-11)15-14(18-10-19-15)16-21-12-8-4-5-9-13(12)22-16/h4-5,8-11H,1-3,6-7H2,(H,18,19)(H,20,23)(H,21,22)
AuxInfo	1/1/N:12,13,14,1,2,15,16,3,4,5,17,6,7,8,9,10,11,18,20,22,19,21,23/E:(2,3)(4,5)(6,7)(8,9)(12,13)(21,22)/F:12,13,14,2,1,15,16,4,3,5,17,7,6,8,9,10,11,18,20,22,21,19,23/E:(2,3)(6,7)/rA:42nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;s12;s12;s13;s14;s15s16;d5s8;s6d10;s5s9;s7s10;s11s17;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;4.5641,-1.2565,0;5.4422,-5.528,0;6.0599,-4.7416,0;4.4514,-5.392,0;5.6831,-3.8097,0;4.0746,-4.4601,0;4.6885,-3.6642,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2329,1.297,0;5.2883,-6.0037,0;5.8835,-5.763,0;6.3939,-5.1137,0;6.4841,-4.4769,0;3.9625,-5.4966,0;4.47,-5.8917,0;6.1723,-3.7065,0;5.6674,-3.3099,0;3.7385,-4.09,0;3.6512,-4.726,0;4.2465,-3.4305,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;
Duplicates	CHEMBL5185523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185523.sdf