CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188376 (2530354)

Formula C₁₀H₈N₂O₄S

MW 252.24

InChIKey ZBCXCGPRPYMJGX-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 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.9906

PSA 120.52

MR 61.4732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.72172

PM7_Total_Energy_ev -3065.50801

PM7_Electronic_Energy_ev -17782.6472

PM7_Dipole_Debye 5.66897

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 251.7

PM7_COSMO_Volue_cubic_ang 264.22

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.497334475755268

OPENEYE_Name methyl 5-hydroxy-6-oxo-2-(3-thienyl)-1~{H}-pyrimidine-4-carboxylate

SMILES c1cscc1c2nc(c(c(=O)[nH]2)O)C(=O)OC

Canonical_SMILES COC(=O)c1nc([nH]c(=O)c1O)c1cscc1

InChI 1/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-2-3-17-4-5/h2-4,13H,1H3,(H,11,12,14)/f/h12H

InChI_3D 1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-2-3-17-4-5/h2-4,13H,1H3,(H,11,12,14)

AuxInfo 1/1/N:10,1,2,3,4,7,6,5,8,9,11,12,15,13,14,16,17/F:m/rA:25nCCCCCCCCCCNNOOOOSHHHHHHHH/rB:d1;;s1d3;s4;;d6;s6;s7;;d5s7;s5s8;d8;d9;s6;s9s10;s2s3;s1;s2;s3;s10;s10;s10;s12;s15;/rC:2.7086,2.4984,0;3.6876,2.7021,0;3.5156,1.0915,0;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;-.8653,-.5012,0;1.7334,-1.9976,0;4.1893,1.8366,0;2.3381,2.8341,0;3.8915,3.1586,0;3.618,.6021,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;

Duplicates CHEMBL5188376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.sdf

Formula	C₁₀H₈N₂O₄S
MW	252.24
InChIKey	ZBCXCGPRPYMJGX-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	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.9906
PSA	120.52
MR	61.4732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.72172
PM7_Total_Energy_ev	-3065.50801
PM7_Electronic_Energy_ev	-17782.6472
PM7_Dipole_Debye	5.66897
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	251.7
PM7_COSMO_Volue_cubic_ang	264.22
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.497334475755268
OPENEYE_Name	methyl 5-hydroxy-6-oxo-2-(3-thienyl)-1~{H}-pyrimidine-4-carboxylate
SMILES	c1cscc1c2nc(c(c(=O)[nH]2)O)C(=O)OC
Canonical_SMILES	COC(=O)c1nc([nH]c(=O)c1O)c1cscc1
InChI	1/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-2-3-17-4-5/h2-4,13H,1H3,(H,11,12,14)/f/h12H
InChI_3D	1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-2-3-17-4-5/h2-4,13H,1H3,(H,11,12,14)
AuxInfo	1/1/N:10,1,2,3,4,7,6,5,8,9,11,12,15,13,14,16,17/F:m/rA:25nCCCCCCCCCCNNOOOOSHHHHHHHH/rB:d1;;s1d3;s4;;d6;s6;s7;;d5s7;s5s8;d8;d9;s6;s9s10;s2s3;s1;s2;s3;s10;s10;s10;s12;s15;/rC:2.7086,2.4984,0;3.6876,2.7021,0;3.5156,1.0915,0;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;-.8653,-.5012,0;1.7334,-1.9976,0;4.1893,1.8366,0;2.3381,2.8341,0;3.8915,3.1586,0;3.618,.6021,0;2.8495,-1.9306,0;2.3495,-1.0646,0;3.0325,-1.2476,0;.8674,2.0126,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5188376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188376.sdf