CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189024 (2531055)

Formula C₁₅H₁₇N₅O

MW 283.33

InChIKey MSHKVCOYNARGEC-JLADSMLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

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 2.87

logP 2.8722

PSA 86.46

MR 81.1306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.91774

PM7_Total_Energy_ev -3297.72251

PM7_Electronic_Energy_ev -24440.07259

PM7_Dipole_Debye 2.76312

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 298.99

PM7_COSMO_Volue_cubic_ang 338.76

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 3.0777839654344694

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

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

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

InChI 1/C15H17N5O/c1-15(2,3)20-14(21)12-11(16-8-17-12)13-18-9-6-4-5-7-10(9)19-13/h4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21)/f/h17-18,20H

InChI_3D 1S/C15H17N5O/c1-15(2,3)20-14(21)12-11(16-8-17-12)13-18-9-6-4-5-7-10(9)19-13/h4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,15,16,18,17,19,20,21/E:(1,2,3)(4,5)(6,7)(9,10)(18,19)/F:12,13,14,2,1,4,3,5,7,6,8,9,10,11,15,16,18,19,17,20,21/E:(1,2,3)/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;;;s12s13s14;d5s8;s6d10;s5s9;s7s10;s11s15;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.5784,.0016,0;1.736,-.0013,0;1.736,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;5.0809,2.974,0;5.1273,5.6193,0;4.4875,4.3581,0;6.3885,4.9795,0;5.438,4.6688,0;5.6255,-.307,0;2.6938,-.3126,0;6.5774,1.0061,0;2.6938,1.3168,0;5.7487,3.7183,0;4.1024,3.1802,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.9829,-.2922,0;5.6026,5.7747,0;4.6521,5.464,0;4.972,6.0946,0;4.3322,4.8334,0;4.6429,3.8829,0;4.0123,4.2028,0;6.5439,4.5043,0;6.2332,5.4548,0;6.8638,5.1349,0;6.981,1.3011,0;2.8483,1.7923,0;6.238,3.6152,0;

Duplicates CHEMBL5189024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.sdf

Formula	C₁₅H₁₇N₅O
MW	283.33
InChIKey	MSHKVCOYNARGEC-JLADSMLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
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	2.87
logP	2.8722
PSA	86.46
MR	81.1306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.91774
PM7_Total_Energy_ev	-3297.72251
PM7_Electronic_Energy_ev	-24440.07259
PM7_Dipole_Debye	2.76312
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	298.99
PM7_COSMO_Volue_cubic_ang	338.76
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	3.0777839654344694
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)-~{N}-~{tert}-butyl-1~{H}-imidazole-5-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NC(C)(C)C
Canonical_SMILES	O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NC(C)(C)C
InChI	1/C15H17N5O/c1-15(2,3)20-14(21)12-11(16-8-17-12)13-18-9-6-4-5-7-10(9)19-13/h4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21)/f/h17-18,20H
InChI_3D	1S/C15H17N5O/c1-15(2,3)20-14(21)12-11(16-8-17-12)13-18-9-6-4-5-7-10(9)19-13/h4-8H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,10,11,15,16,18,17,19,20,21/E:(1,2,3)(4,5)(6,7)(9,10)(18,19)/F:12,13,14,2,1,4,3,5,7,6,8,9,10,11,15,16,18,19,17,20,21/E:(1,2,3)/rA:38nCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;d8;s8;s9;;;;s12s13s14;d5s8;s6d10;s5s9;s7s10;s11s15;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.5784,.0016,0;1.736,-.0013,0;1.736,1.0058,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;5.0809,2.974,0;5.1273,5.6193,0;4.4875,4.3581,0;6.3885,4.9795,0;5.438,4.6688,0;5.6255,-.307,0;2.6938,-.3126,0;6.5774,1.0061,0;2.6938,1.3168,0;5.7487,3.7183,0;4.1024,3.1802,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.9829,-.2922,0;5.6026,5.7747,0;4.6521,5.464,0;4.972,6.0946,0;4.3322,4.8334,0;4.6429,3.8829,0;4.0123,4.2028,0;6.5439,4.5043,0;6.2332,5.4548,0;6.8638,5.1349,0;6.981,1.3011,0;2.8483,1.7923,0;6.238,3.6152,0;
Duplicates	CHEMBL5189024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189024.sdf