CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03516 (3796)

Formula C₆H₄N₂O₂

MW 136.11

InChIKey JOZGNYDSEBIJDH-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.9555

PSA 65.72

MR 35.6184

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.5545

PM7_Total_Energy_ev -1752.93379

PM7_Electronic_Energy_ev -7551.58329

PM7_Dipole_Debye 4.28841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 159.76

PM7_COSMO_Volue_cubic_ang 151.7

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -5.394

PM7_Electronigativity_ev 5.394

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 3.294297554347826

OPENEYE_Name 5-ethynyl-1~{H}-pyrimidine-2,4-dione

SMILES C#Cc1c[nH]c(=O)[nH]c1=O

Canonical_SMILES C#Cc1c[nH]c(=O)[nH]c1=O

InChI 1/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)/f/h7-8H

InChI_3D 1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCCNNOOHHHH/rB:t1;;s2d3;s4;;s3s6;s5s6;d5;d6;s1;s3;s7;s8;/rC:-1.7307,-1.0024,0;-.8653,-.5012,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.1633,-1.253,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB03516

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.sdf

Formula	C₆H₄N₂O₂
MW	136.11
InChIKey	JOZGNYDSEBIJDH-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.9555
PSA	65.72
MR	35.6184
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.5545
PM7_Total_Energy_ev	-1752.93379
PM7_Electronic_Energy_ev	-7551.58329
PM7_Dipole_Debye	4.28841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	159.76
PM7_COSMO_Volue_cubic_ang	151.7
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-5.394
PM7_Electronigativity_ev	5.394
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	3.294297554347826
OPENEYE_Name	5-ethynyl-1~{H}-pyrimidine-2,4-dione
SMILES	C#Cc1c[nH]c(=O)[nH]c1=O
Canonical_SMILES	C#Cc1c[nH]c(=O)[nH]c1=O
InChI	1/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)/f/h7-8H
InChI_3D	1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:14nCCCCCCNNOOHHHH/rB:t1;;s2d3;s4;;s3s6;s5s6;d5;d6;s1;s3;s7;s8;/rC:-1.7307,-1.0024,0;-.8653,-.5012,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.1633,-1.253,0;-.4337,1.2538,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB03516
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03516.sdf