CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198575 (2541502)

Formula C₁₉H₂₃N₅O

MW 337.42

InChIKey DAJAHLWBQCLCFN-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

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 4.18

logP 4.0232

PSA 86.46

MR 98.5246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.85916

PM7_Total_Energy_ev -3870.70107

PM7_Electronic_Energy_ev -31814.57231

PM7_Dipole_Debye 3.56878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 357.49

PM7_COSMO_Volue_cubic_ang 406.64

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 2.9201349303348816

OPENEYE_Name ~{N}-cyclohexyl-4-(5,6-dimethyl-1~{H}-benzimidazol-2-yl)-1~{H}-imidazole-5-carboxamide

SMILES c1c(c(cc2c1nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCCC4)C)C

Canonical_SMILES Cc1cc2[nH]c(nc2cc1C)c1nc[nH]c1C(=O)NC1CCCCC1

InChI 1/C19H23N5O/c1-11-8-14-15(9-12(11)2)24-18(23-14)16-17(21-10-20-16)19(25)22-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)/f/h21-23H

InChI_3D 1S/C19H23N5O/c1-11-8-14-15(9-12(11)2)24-18(23-14)16-17(21-10-20-16)19(25)22-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)

AuxInfo 1/1/N:18,19,12,13,14,15,16,1,2,3,4,5,17,6,7,8,9,10,11,20,22,24,21,23,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(23,24)/F:19,18,12,13,14,15,16,2,1,3,5,4,17,7,6,8,9,10,11,20,22,24,23,21,25/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s8;s9;;s12;s12;s13;s14;s15s16;s4;s5;d3s8;s6d10;s3s9;s7s10;s11s17;d11;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;;0,1.0058,0;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,-4.7415,0;4.4515,-5.392,0;5.6831,-3.8097,0;4.0746,-4.4601,0;4.6885,-3.6642,0;-.8653,-.5012,0;-.8675,1.5033,0;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;.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,-5.8916,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;

Duplicates CHEMBL5198575

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.sdf

Formula	C₁₉H₂₃N₅O
MW	337.42
InChIKey	DAJAHLWBQCLCFN-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
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	4.18
logP	4.0232
PSA	86.46
MR	98.5246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.85916
PM7_Total_Energy_ev	-3870.70107
PM7_Electronic_Energy_ev	-31814.57231
PM7_Dipole_Debye	3.56878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	357.49
PM7_COSMO_Volue_cubic_ang	406.64
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	2.9201349303348816
OPENEYE_Name	~{N}-cyclohexyl-4-(5,6-dimethyl-1~{H}-benzimidazol-2-yl)-1~{H}-imidazole-5-carboxamide
SMILES	c1c(c(cc2c1nc([nH]2)c3c([nH]cn3)C(=O)NC4CCCCC4)C)C
Canonical_SMILES	Cc1cc2[nH]c(nc2cc1C)c1nc[nH]c1C(=O)NC1CCCCC1
InChI	1/C19H23N5O/c1-11-8-14-15(9-12(11)2)24-18(23-14)16-17(21-10-20-16)19(25)22-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)/f/h21-23H
InChI_3D	1S/C19H23N5O/c1-11-8-14-15(9-12(11)2)24-18(23-14)16-17(21-10-20-16)19(25)22-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
AuxInfo	1/1/N:18,19,12,13,14,15,16,1,2,3,4,5,17,6,7,8,9,10,11,20,22,24,21,23,25/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(23,24)/F:19,18,12,13,14,15,16,2,1,3,5,4,17,7,6,8,9,10,11,20,22,24,23,21,25/E:(4,5)(6,7)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;d8;s8;s9;;s12;s12;s13;s14;s15s16;s4;s5;d3s8;s6d10;s3s9;s7s10;s11s17;d11;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:.868,-.4979,0;.868,1.5137,0;5.8284,1.0031,0;;0,1.0058,0;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,-4.7415,0;4.4515,-5.392,0;5.6831,-3.8097,0;4.0746,-4.4601,0;4.6885,-3.6642,0;-.8653,-.5012,0;-.8675,1.5033,0;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;.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,-5.8916,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;
Duplicates	CHEMBL5198575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198575.sdf