CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02129 (2388)

Formula C₅H₆N₂O₄

MW 158.11

InChIKey UFIVEPVSAGBUSI-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -0.6733

PSA 95.5

MR 40.0292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.66086

PM7_Total_Energy_ev -2249.78806

PM7_Electronic_Energy_ev -10530.4599

PM7_Dipole_Debye 4.83146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 164.29

PM7_COSMO_Volue_cubic_ang 163.09

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 2.8706757383159704

OPENEYE_Name (4~{S})-2,6-dioxohexahydropyrimidine-4-carboxylic acid

SMILES C1(=O)CC(NC(=O)N1)C(=O)O

Canonical_SMILES O=C1NC(=O)N[C@@H](C1)C(=O)O

InChI 1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H

InChI_3D 1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,7,6,8,10,11,9/E:(9,10)/F:4,5,1,3,2,7,6,8,11,10,9/rA:17cCCCCCNNOOOOHHHHHH/rB:;;s1;s3s4;s1s2;s2s5;d1;d2;d3;s3;s4;s4;s5;s6;s7;s11;/rC:0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;3.297,-2.0498,0;

Duplicates DB02129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.sdf

Formula	C₅H₆N₂O₄
MW	158.11
InChIKey	UFIVEPVSAGBUSI-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-0.6733
PSA	95.5
MR	40.0292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.66086
PM7_Total_Energy_ev	-2249.78806
PM7_Electronic_Energy_ev	-10530.4599
PM7_Dipole_Debye	4.83146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	164.29
PM7_COSMO_Volue_cubic_ang	163.09
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	2.8706757383159704
OPENEYE_Name	(4~{S})-2,6-dioxohexahydropyrimidine-4-carboxylic acid
SMILES	C1(=O)CC(NC(=O)N1)C(=O)O
Canonical_SMILES	O=C1NC(=O)N[C@@H](C1)C(=O)O
InChI	1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H
InChI_3D	1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,7,6,8,10,11,9/E:(9,10)/F:4,5,1,3,2,7,6,8,11,10,9/rA:17cCCCCCNNOOOOHHHHHH/rB:;;s1;s3s4;s1s2;s2s5;d1;d2;d3;s3;s4;s4;s5;s6;s7;s11;/rC:0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;;.8674,-.4976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.1701,-.4702,0;-.4925,.0864,0;.5464,-.8809,0;.8674,2.0126,0;2.1675,-.2506,0;3.297,-2.0498,0;
Duplicates	DB02129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02129.sdf