CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06872 (6193)

Formula C₁₃H₁₄N₂O₄S

MW 294.32

InChIKey YWJXYUXIPSIOGG-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.6542

PSA 109.62

MR 75.0105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.00564

PM7_Total_Energy_ev -3515.94579

PM7_Electronic_Energy_ev -23149.37941

PM7_Dipole_Debye 6.64257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 303.3

PM7_COSMO_Volue_cubic_ang 331.64

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.6780694146587614

OPENEYE_Name 1-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Sc2cn(c(=O)[nH]c2=O)COCCO

Canonical_SMILES OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O

InChI 1/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)/f/h14H

InChI_3D 1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

AuxInfo 1/1/N:1,2,3,4,5,11,12,7,13,6,8,9,10,14,15,18,16,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s11;;s9s10;s7s10s13;d9;d10;s11;s12s13;s6s8;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-4.1245,1.3745,0;-3.2606,1.8782,0;-4.1261,.3745,0;-2.3894,1.3768,0;-3.2548,-.1269,0;-2.3821,.3717,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-.8653,-.5012,0;-4.5579,1.6239,0;-3.262,2.3782,0;-4.5591,.1245,0;-1.9575,1.6287,0;-3.2556,-.6269,0;-.4337,1.2538,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;

Duplicates DB06872

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.sdf

Formula	C₁₃H₁₄N₂O₄S
MW	294.32
InChIKey	YWJXYUXIPSIOGG-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.6542
PSA	109.62
MR	75.0105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.00564
PM7_Total_Energy_ev	-3515.94579
PM7_Electronic_Energy_ev	-23149.37941
PM7_Dipole_Debye	6.64257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	303.3
PM7_COSMO_Volue_cubic_ang	331.64
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.6780694146587614
OPENEYE_Name	1-(2-hydroxyethoxymethyl)-5-phenylsulfanyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Sc2cn(c(=O)[nH]c2=O)COCCO
Canonical_SMILES	OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O
InChI	1/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)/f/h14H
InChI_3D	1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
AuxInfo	1/1/N:1,2,3,4,5,11,12,7,13,6,8,9,10,14,15,18,16,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s11;;s9s10;s7s10s13;d9;d10;s11;s12s13;s6s8;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-4.1245,1.3745,0;-3.2606,1.8782,0;-4.1261,.3745,0;-2.3894,1.3768,0;-3.2548,-.1269,0;-2.3821,.3717,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-.8653,-.5012,0;-4.5579,1.6239,0;-3.262,2.3782,0;-4.5591,.1245,0;-1.9575,1.6287,0;-3.2556,-.6269,0;-.4337,1.2538,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;
Duplicates	DB06872
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06872.sdf