CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185038 (2526796)

Formula C₁₁H₇FN₂O₄

MW 250.19

InChIKey UFPSVHXBUFUIBQ-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 -1.85

logP 0.9798

PSA 103.28

MR 59.234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.91381

PM7_Total_Energy_ev -3464.23438

PM7_Electronic_Energy_ev -19162.71938

PM7_Dipole_Debye 3.77904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 246.41

PM7_COSMO_Volue_cubic_ang 258.79

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -5.665

PM7_Electronigativity_ev 5.665

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.9425337837837837

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

SMILES c1cc(ccc1c2nc(c(c(=O)[nH]2)O)C(=O)O)F

Canonical_SMILES Fc1ccc(cc1)c1nc(C(=O)O)c(c(=O)[nH]1)O

InChI 1/C11H7FN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)/f/h14,17H

InChI_3D 1S/C11H7FN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,11,18,12,13,16,14,15,17/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,9,8,7,10,11,18,12,13,16,14,17,15/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCNNOOOOFHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;s8;s9;d7s9;s7s10;d10;d11;s8;s11;s6;s1;s2;s3;s4;s13;s16;s17;/rC:2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;2.6023,1.5026,0;4.3462,2.5028,0;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;5.2137,3.0003,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;

Duplicates CHEMBL5185038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.sdf

Formula	C₁₁H₇FN₂O₄
MW	250.19
InChIKey	UFPSVHXBUFUIBQ-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	-1.85
logP	0.9798
PSA	103.28
MR	59.234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.91381
PM7_Total_Energy_ev	-3464.23438
PM7_Electronic_Energy_ev	-19162.71938
PM7_Dipole_Debye	3.77904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	246.41
PM7_COSMO_Volue_cubic_ang	258.79
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-5.665
PM7_Electronigativity_ev	5.665
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.9425337837837837
OPENEYE_Name	2-(4-fluorophenyl)-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxylic acid
SMILES	c1cc(ccc1c2nc(c(c(=O)[nH]2)O)C(=O)O)F
Canonical_SMILES	Fc1ccc(cc1)c1nc(C(=O)O)c(c(=O)[nH]1)O
InChI	1/C11H7FN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)/f/h14,17H
InChI_3D	1S/C11H7FN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,11,18,12,13,16,14,15,17/E:(1,2)(3,4)(17,18)/F:1,2,3,4,5,6,9,8,7,10,11,18,12,13,16,14,17,15/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCNNOOOOFHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d8;s8;s9;d7s9;s7s10;d10;d11;s8;s11;s6;s1;s2;s3;s4;s13;s16;s17;/rC:2.6023,2.5026,0;3.4654,.9976,0;3.4742,3.0027,0;4.3374,1.4977,0;2.6023,1.5026,0;4.3462,2.5028,0;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;5.2137,3.0003,0;2.1696,2.7532,0;3.4632,.4976,0;3.4742,3.5027,0;4.7689,1.2451,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5185038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185038.sdf