CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185724 (2527521)

Formula C₁₀H₈N₂O₅

MW 236.18

InChIKey VWBNQHUMVIKFAU-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

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 -0.5

logP 0.5221

PSA 105.42

MR 55.8622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.6431

PM7_Total_Energy_ev -3183.46352

PM7_Electronic_Energy_ev -18171.31653

PM7_Dipole_Debye 5.32831

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 241.23

PM7_COSMO_Volue_cubic_ang 247.15

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.345

PM7_Electronigativity_ev 5.345

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.6035601664984864

OPENEYE_Name methyl 2-(2-furyl)-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxylate

SMILES c1cc(oc1)c2nc(c(c(=O)[nH]2)O)C(=O)OC

Canonical_SMILES COC(=O)c1nc([nH]c(=O)c1O)c1ccco1

InChI 1/C10H8N2O5/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)/f/h12H

InChI_3D 1S/C10H8N2O5/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)

AuxInfo 1/1/N:10,1,2,3,4,7,6,5,8,9,11,12,16,13,14,17,15/F:m/rA:25nCCCCCCCCCCNNOOOOOHHHHHHHH/rB:s1;d1;d2;s4;;d6;s6;s7;;d5s7;s5s8;d8;d9;s3s4;s6;s9s10;s1;s2;s3;s10;s10;s10;s12;s16;/rC:3.6908,2.705,0;2.7108,2.4983,0;4.1872,1.837,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;2.5995,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;3.5192,1.0923,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.8954,3.1612,0;2.3402,2.8338,0;4.6844,1.7842,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;

Duplicates CHEMBL5185724

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.sdf

Formula	C₁₀H₈N₂O₅
MW	236.18
InChIKey	VWBNQHUMVIKFAU-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
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	-0.5
logP	0.5221
PSA	105.42
MR	55.8622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.6431
PM7_Total_Energy_ev	-3183.46352
PM7_Electronic_Energy_ev	-18171.31653
PM7_Dipole_Debye	5.32831
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	241.23
PM7_COSMO_Volue_cubic_ang	247.15
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.345
PM7_Electronigativity_ev	5.345
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.6035601664984864
OPENEYE_Name	methyl 2-(2-furyl)-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxylate
SMILES	c1cc(oc1)c2nc(c(c(=O)[nH]2)O)C(=O)OC
Canonical_SMILES	COC(=O)c1nc([nH]c(=O)c1O)c1ccco1
InChI	1/C10H8N2O5/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)/f/h12H
InChI_3D	1S/C10H8N2O5/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)
AuxInfo	1/1/N:10,1,2,3,4,7,6,5,8,9,11,12,16,13,14,17,15/F:m/rA:25nCCCCCCCCCCNNOOOOOHHHHHHHH/rB:s1;d1;d2;s4;;d6;s6;s7;;d5s7;s5s8;d8;d9;s3s4;s6;s9s10;s1;s2;s3;s10;s10;s10;s12;s16;/rC:3.6908,2.705,0;2.7108,2.4983,0;4.1872,1.837,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;2.5995,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;3.5192,1.0923,0;-.8653,-.5012,0;1.7334,-1.9976,0;3.8954,3.1612,0;2.3402,2.8338,0;4.6844,1.7842,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5185724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185724.sdf