CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04048 (4345)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey LUSWEUMSEVLFEQ-LWCJSJAMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP 0.219

PSA 92.42

MR 29.2119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.3915

PM7_Total_Energy_ev -1858.65914

PM7_Electronic_Energy_ev -8065.68326

PM7_Dipole_Debye 2.61134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 159.08

PM7_COSMO_Volue_cubic_ang 151.94

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 10.329

PM7_Global_Hardness_ev 5.1645

PM7_Global_Softness_ev 0.1936295866008326

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.291125

PM7_Electrophilicity_ev 2.330694379901249

OPENEYE_Name (2~{R})-2-ureidopropanoic acid

SMILES C(=O)(C(C)NC(=O)N)O

Canonical_SMILES NC(=O)N[C@@H](C(=O)O)C

InChI 1/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2

InChI_3D 1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17cCCCCNNOOOHHHHHHHH/rB:;;s1s3;s2;s2s4;d1;d2;s1;s3;s3;s3;s4;s5;s5;s6;s9;/rC:;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB04048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	LUSWEUMSEVLFEQ-LWCJSJAMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	0.219
PSA	92.42
MR	29.2119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.3915
PM7_Total_Energy_ev	-1858.65914
PM7_Electronic_Energy_ev	-8065.68326
PM7_Dipole_Debye	2.61134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	159.08
PM7_COSMO_Volue_cubic_ang	151.94
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	10.329
PM7_Global_Hardness_ev	5.1645
PM7_Global_Softness_ev	0.1936295866008326
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.291125
PM7_Electrophilicity_ev	2.330694379901249
OPENEYE_Name	(2~{R})-2-ureidopropanoic acid
SMILES	C(=O)(C(C)NC(=O)N)O
Canonical_SMILES	NC(=O)N[C@@H](C(=O)O)C
InChI	1/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2
InChI_3D	1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17cCCCCNNOOOHHHHHHHH/rB:;;s1s3;s2;s2s4;d1;d2;s1;s3;s3;s3;s4;s5;s5;s6;s9;/rC:;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB04048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04048.sdf