CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197515 (2540390)

Formula C₁₇H₁₃N₃O₄

MW 323.31

InChIKey CUCJYSKKVMGZSN-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 2.7169

PSA 129.3

MR 87.5771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.56448

PM7_Total_Energy_ev -4001.84489

PM7_Electronic_Energy_ev -27930.97199

PM7_Dipole_Debye 2.97172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 328.18

PM7_COSMO_Volue_cubic_ang 358.52

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.1614815396700706

OPENEYE_Name 1-[2-amino-4-(4-hydroxyphenyl)-1~{H}-imidazol-5-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione

SMILES c1cc(ccc1c2c([nH]c(n2)N)C(=O)C(=O)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)C(=O)c1[nH]c(nc1c1ccc(cc1)O)N

InChI 1/C17H13N3O4/c18-17-19-13(9-1-5-11(21)6-2-9)14(20-17)16(24)15(23)10-3-7-12(22)8-4-10/h1-8,21-22H,(H3,18,19,20)/f/h20H,18H2

InChI_3D 1S/C17H13N3O4/c18-17-19-13(9-1-5-11(21)6-2-9)14(20-17)16(24)15(23)10-3-7-12(22)8-4-10/h1-8,21-22H,(H3,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,20,18,19,23,24,21,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;s10;s14s16;s13d15;s14s15;s15;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s23;s24;/rC:-.6223,-2.3273,0;-2.0246,-1.3057,0;-2.6226,3.526,0;-3.1581,1.8757,0;-1.2142,-3.1398,0;-2.6165,-2.1181,0;-3.5787,3.8362,0;-4.1142,2.1859,0;-1.0305,-1.4144,0;-2.4171,2.5473,0;-2.2143,-3.0393,0;-4.3294,3.1678,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.7231,2.908,0;-2.0006,.5911,0;-2.8032,-3.8475,0;-5.2806,3.4764,0;-.125,-2.3795,0;-2.2267,-.8483,0;-2.2507,3.8601,0;-3.0533,1.3868,0;-1.0101,-3.5962,0;-3.1136,-2.0637,0;-3.6814,4.3256,0;-4.4847,1.8501,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;-2.6004,-4.3046,0;-5.3847,3.9655,0;

Duplicates CHEMBL5197515

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.sdf

Formula	C₁₇H₁₃N₃O₄
MW	323.31
InChIKey	CUCJYSKKVMGZSN-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	2.7169
PSA	129.3
MR	87.5771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.56448
PM7_Total_Energy_ev	-4001.84489
PM7_Electronic_Energy_ev	-27930.97199
PM7_Dipole_Debye	2.97172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	328.18
PM7_COSMO_Volue_cubic_ang	358.52
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.1614815396700706
OPENEYE_Name	1-[2-amino-4-(4-hydroxyphenyl)-1~{H}-imidazol-5-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione
SMILES	c1cc(ccc1c2c([nH]c(n2)N)C(=O)C(=O)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)C(=O)c1[nH]c(nc1c1ccc(cc1)O)N
InChI	1/C17H13N3O4/c18-17-19-13(9-1-5-11(21)6-2-9)14(20-17)16(24)15(23)10-3-7-12(22)8-4-10/h1-8,21-22H,(H3,18,19,20)/f/h20H,18H2
InChI_3D	1S/C17H13N3O4/c18-17-19-13(9-1-5-11(21)6-2-9)14(20-17)16(24)15(23)10-3-7-12(22)8-4-10/h1-8,21-22H,(H3,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,20,18,19,23,24,21,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;s10;s14s16;s13d15;s14s15;s15;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s20;s23;s24;/rC:-.6223,-2.3273,0;-2.0246,-1.3057,0;-2.6226,3.526,0;-3.1581,1.8757,0;-1.2142,-3.1398,0;-2.6165,-2.1181,0;-3.5787,3.8362,0;-4.1142,2.1859,0;-1.0305,-1.4144,0;-2.4171,2.5473,0;-2.2143,-3.0393,0;-4.3294,3.1678,0;;-.3065,.9519,0;1.3131,.9519,0;-1.466,2.2386,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.7231,2.908,0;-2.0006,.5911,0;-2.8032,-3.8475,0;-5.2806,3.4764,0;-.125,-2.3795,0;-2.2267,-.8483,0;-2.2507,3.8601,0;-3.0533,1.3868,0;-1.0101,-3.5962,0;-3.1136,-2.0637,0;-3.6814,4.3256,0;-4.4847,1.8501,0;.4999,2.0426,0;2.3692,1.7486,0;2.6357,.9246,0;-2.6004,-4.3046,0;-5.3847,3.9655,0;
Duplicates	CHEMBL5197515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197515.sdf