CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189756_s0 (103904)

Formula C₅H₈N₂O₄

MW 160.13

InChIKey PCAABUKXQJGQJC-FFXWLPKNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.26

logP -0.0068

PSA 109.49

MR 34.2189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.5256

PM7_Total_Energy_ev -2276.95945

PM7_Electronic_Energy_ev -10683.85862

PM7_Dipole_Debye 5.93518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.521

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 179.29

PM7_COSMO_Volue_cubic_ang 176.1

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 10.521

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 2.710828828612578

OPENEYE_Name (2~{R})-2-methyl-3-oxo-3-ureido-propanoic acid

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

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

InChI 1/C5H8N2O4/c1-2(4(9)10)3(8)7-5(6)11/h2H,1H3,(H,9,10)(H3,6,7,8,11)/f/h7,9H,6H2

InChI_3D 1S/C5H8N2O4/c1-2(4(9)10)3(8)7-5(6)11/h2H,1H3,(H,9,10)(H3,6,7,8,11)/t2-/m1/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,11,10/E:(9,10)/F:4,5,1,2,3,6,7,8,11,9,10/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;;s1s2s4;s3;s1s3;d1;d2;d3;s2;s4;s4;s4;s5;s6;s6;s7;s11;/rC:;.366,-1.366,0;0,1.7321,0;-1.366,-.366,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;.366,-2.366,0;1,1.7321,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.6651,-1.116,0;

Duplicates ChEBI189756_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.sdf

Formula	C₅H₈N₂O₄
MW	160.13
InChIKey	PCAABUKXQJGQJC-FFXWLPKNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.26
logP	-0.0068
PSA	109.49
MR	34.2189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.5256
PM7_Total_Energy_ev	-2276.95945
PM7_Electronic_Energy_ev	-10683.85862
PM7_Dipole_Debye	5.93518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.521
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	179.29
PM7_COSMO_Volue_cubic_ang	176.1
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	10.521
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	2.710828828612578
OPENEYE_Name	(2~{R})-2-methyl-3-oxo-3-ureido-propanoic acid
SMILES	C(=O)(C(C(=O)O)C)NC(=O)N
Canonical_SMILES	NC(=O)NC(=O)[C@H](C(=O)O)C
InChI	1/C5H8N2O4/c1-2(4(9)10)3(8)7-5(6)11/h2H,1H3,(H,9,10)(H3,6,7,8,11)/f/h7,9H,6H2
InChI_3D	1S/C5H8N2O4/c1-2(4(9)10)3(8)7-5(6)11/h2H,1H3,(H,9,10)(H3,6,7,8,11)/t2-/m1/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,11,10/E:(9,10)/F:4,5,1,2,3,6,7,8,11,9,10/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;;s1s2s4;s3;s1s3;d1;d2;d3;s2;s4;s4;s4;s5;s6;s6;s7;s11;/rC:;.366,-1.366,0;0,1.7321,0;-1.366,-.366,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;.366,-2.366,0;1,1.7321,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;1.6651,-1.116,0;
Duplicates	ChEBI189756_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189756_s0.sdf