CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03462 (3743)

Formula C₅H₆N₂O₂

MW 126.11

InChIKey RWQNBRDOKXIBIV-ZDKSUBDRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

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 -0.78

logP -0.6284

PSA 65.72

MR 32.6494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.6875

PM7_Total_Energy_ev -1658.93046

PM7_Electronic_Energy_ev -7201.43508

PM7_Dipole_Debye 4.36287

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 148.34

PM7_COSMO_Volue_cubic_ang 140.98

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.8778210116731517

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

SMILES c1c(c(=O)[nH]c(=O)[nH]1)C

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

InChI 1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H

InChI_3D 1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

AuxInfo 1/1/N:5,1,2,3,4,6,7,8,9/F:m/rA:15nCCCCCNNOOHHHHHH/rB:d1;s2;;s2;s1s4;s3s4;d3;d4;s1;s5;s5;s5;s6;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB03462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.sdf

Formula	C₅H₆N₂O₂
MW	126.11
InChIKey	RWQNBRDOKXIBIV-ZDKSUBDRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
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	-0.78
logP	-0.6284
PSA	65.72
MR	32.6494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.6875
PM7_Total_Energy_ev	-1658.93046
PM7_Electronic_Energy_ev	-7201.43508
PM7_Dipole_Debye	4.36287
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	148.34
PM7_COSMO_Volue_cubic_ang	140.98
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.8778210116731517
OPENEYE_Name	5-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)[nH]1)C
Canonical_SMILES	Cc1c[nH]c(=O)[nH]c1=O
InChI	1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H
InChI_3D	1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
AuxInfo	1/1/N:5,1,2,3,4,6,7,8,9/F:m/rA:15nCCCCCNNOOHHHHHH/rB:d1;s2;;s2;s1s4;s3s4;d3;d4;s1;s5;s5;s5;s6;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB03462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03462.sdf