CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188107 (2530049)

Formula C₁₇H₁₂N₂O₄

MW 308.29

InChIKey WBTZMLOTPWUTHO-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 2.5077

PSA 103.28

MR 84.712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.70265

PM7_Total_Energy_ev -3802.85458

PM7_Electronic_Energy_ev -25222.43752

PM7_Dipole_Debye 5.94018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 317.62

PM7_COSMO_Volue_cubic_ang 343.09

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.721287504664759

OPENEYE_Name 5-hydroxy-6-oxo-2-(4-phenylphenyl)-1~{H}-pyrimidine-4-carboxylic acid

SMILES c1ccc(cc1)c2ccc(cc2)c3nc(c(c(=O)[nH]3)O)C(=O)O

Canonical_SMILES OC(=O)c1nc([nH]c(=O)c1O)c1ccc(cc1)c1ccccc1

InChI 1/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)/f/h19,22H

InChI_3D 1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,16,17,18,19,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,16,17,18,19,22,20,23,21/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;d14;s14;s15;d13s15;s13s16;d16;d17;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;/rC:6.9576,4.0004,0;6.9577,3.0004,0;6.0945,4.5054,0;6.0857,2.5003,0;5.2225,4.0054,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;5.2137,3.0003,0;4.3462,2.5028,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;7.3914,4.2492,0;7.3903,2.7498,0;6.0967,5.0054,0;6.0857,2.0003,0;4.791,4.2579,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;

Duplicates CHEMBL5188107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.sdf

Formula	C₁₇H₁₂N₂O₄
MW	308.29
InChIKey	WBTZMLOTPWUTHO-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	2.5077
PSA	103.28
MR	84.712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.70265
PM7_Total_Energy_ev	-3802.85458
PM7_Electronic_Energy_ev	-25222.43752
PM7_Dipole_Debye	5.94018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	317.62
PM7_COSMO_Volue_cubic_ang	343.09
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.721287504664759
OPENEYE_Name	5-hydroxy-6-oxo-2-(4-phenylphenyl)-1~{H}-pyrimidine-4-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3nc(c(c(=O)[nH]3)O)C(=O)O
Canonical_SMILES	OC(=O)c1nc([nH]c(=O)c1O)c1ccc(cc1)c1ccccc1
InChI	1/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)/f/h19,22H
InChI_3D	1S/C17H12N2O4/c20-14-13(17(22)23)18-15(19-16(14)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,20H,(H,22,23)(H,18,19,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,16,17,18,19,22,20,21,23/E:(2,3)(4,5)(6,7)(8,9)(22,23)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,16,17,18,19,22,20,23,21/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;d14;s14;s15;d13s15;s13s16;d16;d17;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;/rC:6.9576,4.0004,0;6.9577,3.0004,0;6.0945,4.5054,0;6.0857,2.5003,0;5.2225,4.0054,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;5.2137,3.0003,0;4.3462,2.5028,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;7.3914,4.2492,0;7.3903,2.7498,0;6.0967,5.0054,0;6.0857,2.0003,0;4.791,4.2579,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5188107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188107.sdf