CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199773_p7 (2542770)

Formula C₁₅H₁₆N₅O₂

MW 298.32

InChIKey JQDFXBYYDGBSMI-FDEFAKRANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.3583

PSA 87.73

MR 82.7396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.75144

PM7_Total_Energy_ev -3572.17665

PM7_Electronic_Energy_ev -24846.96058

PM7_Dipole_Debye 5.10805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.822

PM7_LUMO_Energy_ev -4.293

PM7_COSMO_Area_square_ang 321.68

PM7_COSMO_Volue_cubic_ang 343.56

PM7_Electron_Affinity_ev 4.293

PM7_Ionization_Energy_ev 11.822

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -8.0575

PM7_Electronigativity_ev 8.0575

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 8.623098187010227

OPENEYE_Name ~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]-1~{H}-imidazole-2-carboxamide

SMILES c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ncc[nH]3)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(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)/p+1/fC15H16N5O2/h16,18-19H/q+1

InChI_3D 1S/C15H16N5O2/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/h3-9,18H,1-2H3,(H,16,17)(H,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:38nCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHH/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;s17;/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;4.2346,1.4562,0;

Duplicates CHEMBL5199773_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.sdf

Formula	C₁₅H₁₆N₅O₂
MW	298.32
InChIKey	JQDFXBYYDGBSMI-FDEFAKRANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.3583
PSA	87.73
MR	82.7396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.75144
PM7_Total_Energy_ev	-3572.17665
PM7_Electronic_Energy_ev	-24846.96058
PM7_Dipole_Debye	5.10805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.822
PM7_LUMO_Energy_ev	-4.293
PM7_COSMO_Area_square_ang	321.68
PM7_COSMO_Volue_cubic_ang	343.56
PM7_Electron_Affinity_ev	4.293
PM7_Ionization_Energy_ev	11.822
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-8.0575
PM7_Electronigativity_ev	8.0575
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	8.623098187010227
OPENEYE_Name	~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]-1~{H}-imidazole-2-carboxamide
SMILES	c1cc(ccc1c2c[nH+]c(n2C)NC(=O)c3ncc[nH]3)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(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)/p+1/fC15H16N5O2/h16,18-19H/q+1
InChI_3D	1S/C15H16N5O2/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/h3-9,18H,1-2H3,(H,16,17)(H,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:38nCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHH/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;s17;/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;4.2346,1.4562,0;
Duplicates	CHEMBL5199773_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199773_p7.sdf