CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04139 (4438)

Formula C₈H₁₂N₂O₃

MW 184.19

InChIKey OIEJBPVNLZZLGQ-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -0.7035

PSA 85.95

MR 48.3912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.56207

PM7_Total_Energy_ev -2404.05177

PM7_Electronic_Energy_ev -12946.5887

PM7_Dipole_Debye 5.99975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 213.54

PM7_COSMO_Volue_cubic_ang 218.62

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.21

PM7_Global_Hardness_ev 4.605

PM7_Global_Softness_ev 0.21715526601520088

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.15125

PM7_Electrophilicity_ev 2.7679045602605865

OPENEYE_Name 6-(3-hydroxypropyl)-5-methyl-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)CCCO)C

Canonical_SMILES OCCCc1[nH]c(=O)[nH]c(=O)c1C

InChI 1/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)/f/h9-10H

InChI_3D 1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)

AuxInfo 1/1/N:5,7,6,8,1,2,3,4,9,10,13,11,12/F:m/rA:25nCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s7;s2s4;s3s4;d3;d4;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;-1.7349,2.0001,0;-2.6024,2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.4699,2.9951,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.8511,2.0639,0;-2.3537,2.9313,0;.8674,2.0126,0;2.1675,-.2506,0;-3.9022,2.7438,0;

Duplicates DB04139

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.sdf

Formula	C₈H₁₂N₂O₃
MW	184.19
InChIKey	OIEJBPVNLZZLGQ-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-0.7035
PSA	85.95
MR	48.3912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.56207
PM7_Total_Energy_ev	-2404.05177
PM7_Electronic_Energy_ev	-12946.5887
PM7_Dipole_Debye	5.99975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	213.54
PM7_COSMO_Volue_cubic_ang	218.62
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.21
PM7_Global_Hardness_ev	4.605
PM7_Global_Softness_ev	0.21715526601520088
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.15125
PM7_Electrophilicity_ev	2.7679045602605865
OPENEYE_Name	6-(3-hydroxypropyl)-5-methyl-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)CCCO)C
Canonical_SMILES	OCCCc1[nH]c(=O)[nH]c(=O)c1C
InChI	1/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)/f/h9-10H
InChI_3D	1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)
AuxInfo	1/1/N:5,7,6,8,1,2,3,4,9,10,13,11,12/F:m/rA:25nCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s7;s2s4;s3s4;d3;d4;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;-1.7349,2.0001,0;-2.6024,2.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.4699,2.9951,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.8511,2.0639,0;-2.3537,2.9313,0;.8674,2.0126,0;2.1675,-.2506,0;-3.9022,2.7438,0;
Duplicates	DB04139
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04139.sdf