CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199773_p0 (2542769)

Formula C₁₅H₁₅N₅O₂

MW 297.32

InChIKey JQDFXBYYDGBSMI-YSFRZULJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.1441

PSA 84.83

MR 81.7769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.00135

PM7_Total_Energy_ev -3564.56115

PM7_Electronic_Energy_ev -24408.20632

PM7_Dipole_Debye 5.52899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 320.21

PM7_COSMO_Volue_cubic_ang 342.64

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 2.4460809736711377

OPENEYE_Name ~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]-1~{H}-imidazole-2-carboxamide

SMILES c1cc(ccc1c2cnc(n2C)NC(=O)c3ncc[nH]3)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ncc[nH]1

InChI 1/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)/f/h16,19H

InChI_3D 1S/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,6,8,9,10,11,13,12,16,18,17,20,19,21,22/E:(3,4)(5,6)(7,8)(16,17)/F:14,15,1,2,3,4,7,5,6,8,9,10,11,13,12,18,16,17,20,19,21,22/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s18;s20;/rC:6.3222,4.1906,0;4.9217,5.2146,0;6.9155,5.002,0;5.515,6.0261,0;;5.0471,2.5427,0;-.3065,.9519,0;5.3283,4.301,0;6.5149,5.9238,0;4.738,3.4938,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;3.1534,4.3113,0;8.0994,6.6235,0;1.0014,0,0;4.2354,1.9562,0;.5007,1.5426,0;3.7378,3.4999,0;2.4738,2.2375,0;3.0068,.5895,0;7.1052,6.7311,0;6.5235,3.7329,0;4.4245,5.2677,0;7.4125,4.9467,0;5.3117,6.4828,0;-.2944,-.4041,0;5.5224,2.3876,0;-.7821,1.1062,0;3.5592,4.6035,0;2.7477,4.0191,0;2.8612,4.7171,0;8.0456,6.1264,0;8.1531,7.1206,0;8.5965,6.5697,0;.4999,2.0426,0;2.1026,2.5726,0;

Duplicates CHEMBL5199773_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.sdf

Formula	C₁₅H₁₅N₅O₂
MW	297.32
InChIKey	JQDFXBYYDGBSMI-YSFRZULJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.1441
PSA	84.83
MR	81.7769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.00135
PM7_Total_Energy_ev	-3564.56115
PM7_Electronic_Energy_ev	-24408.20632
PM7_Dipole_Debye	5.52899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	320.21
PM7_COSMO_Volue_cubic_ang	342.64
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	2.4460809736711377
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]-1~{H}-imidazole-2-carboxamide
SMILES	c1cc(ccc1c2cnc(n2C)NC(=O)c3ncc[nH]3)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ncc[nH]1
InChI	1/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)/f/h16,19H
InChI_3D	1S/C15H15N5O2/c1-20-12(10-3-5-11(22-2)6-4-10)9-18-15(20)19-14(21)13-16-7-8-17-13/h3-9H,1-2H3,(H,16,17)(H,18,19,21)
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,6,8,9,10,11,13,12,16,18,17,20,19,21,22/E:(3,4)(5,6)(7,8)(16,17)/F:14,15,1,2,3,4,7,5,6,8,9,10,11,13,12,18,16,17,20,19,21,22/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;d6s8;;;s11;;;s5d11;s6d12;s7s11;s10s12s14;s12s13;d13;s9s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s18;s20;/rC:6.3222,4.1906,0;4.9217,5.2146,0;6.9155,5.002,0;5.515,6.0261,0;;5.0471,2.5427,0;-.3065,.9519,0;5.3283,4.301,0;6.5149,5.9238,0;4.738,3.4938,0;1.3131,.9519,0;3.4252,2.5453,0;2.2646,1.2597,0;3.1534,4.3113,0;8.0994,6.6235,0;1.0014,0,0;4.2354,1.9562,0;.5007,1.5426,0;3.7378,3.4999,0;2.4738,2.2375,0;3.0068,.5895,0;7.1052,6.7311,0;6.5235,3.7329,0;4.4245,5.2677,0;7.4125,4.9467,0;5.3117,6.4828,0;-.2944,-.4041,0;5.5224,2.3876,0;-.7821,1.1062,0;3.5592,4.6035,0;2.7477,4.0191,0;2.8612,4.7171,0;8.0456,6.1264,0;8.1531,7.1206,0;8.5965,6.5697,0;.4999,2.0426,0;2.1026,2.5726,0;
Duplicates	CHEMBL5199773_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p0.sdf