CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185220 (99875)

Formula C₄H₄N₂O₅

MW 160.09

InChIKey IIMJUNXBGZWTBJ-PQLCFLIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP -1.0738

PSA 126.56

MR 29.6119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.38116

PM7_Total_Energy_ev -2394.1434

PM7_Electronic_Energy_ev -10160.96187

PM7_Dipole_Debye 4.71513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.822

PM7_LUMO_Energy_ev -1.751

PM7_COSMO_Area_square_ang 171.39

PM7_COSMO_Volue_cubic_ang 161.13

PM7_Electron_Affinity_ev 1.751

PM7_Ionization_Energy_ev 10.822

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -6.2865

PM7_Electronigativity_ev 6.2865

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 4.356750330724286

OPENEYE_Name 2,3-dioxo-3-ureido-propanoic acid

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

Canonical_SMILES NC(=O)NC(=O)C(=O)C(=O)O

InChI 1/C4H4N2O5/c5-4(11)6-2(8)1(7)3(9)10/h(H,9,10)(H3,5,6,8,11)/f/h6,9H,5H2

InChI_3D 1S/C4H4N2O5/c5-4(11)6-2(8)1(7)3(9)10/h(H,9,10)(H3,5,6,8,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10/E:(9,10)/F:1,2,3,4,5,6,7,8,11,9,10/rA:15nCCCCNNOOOOOHHHH/rB:s1;s1;;s4;s2s4;d1;d2;d3;d4;s3;s5;s5;s6;s11;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;0,-3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;.5,-3.4641,0;-.25,-3.8971,0;.5,-1.7321,0;-.25,2.1651,0;

Duplicates ChEBI185220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.sdf

Formula	C₄H₄N₂O₅
MW	160.09
InChIKey	IIMJUNXBGZWTBJ-PQLCFLIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	-1.0738
PSA	126.56
MR	29.6119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.38116
PM7_Total_Energy_ev	-2394.1434
PM7_Electronic_Energy_ev	-10160.96187
PM7_Dipole_Debye	4.71513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.822
PM7_LUMO_Energy_ev	-1.751
PM7_COSMO_Area_square_ang	171.39
PM7_COSMO_Volue_cubic_ang	161.13
PM7_Electron_Affinity_ev	1.751
PM7_Ionization_Energy_ev	10.822
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-6.2865
PM7_Electronigativity_ev	6.2865
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	4.356750330724286
OPENEYE_Name	2,3-dioxo-3-ureido-propanoic acid
SMILES	C(=O)(C(=O)NC(=O)N)C(=O)O
Canonical_SMILES	NC(=O)NC(=O)C(=O)C(=O)O
InChI	1/C4H4N2O5/c5-4(11)6-2(8)1(7)3(9)10/h(H,9,10)(H3,5,6,8,11)/f/h6,9H,5H2
InChI_3D	1S/C4H4N2O5/c5-4(11)6-2(8)1(7)3(9)10/h(H,9,10)(H3,5,6,8,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10/E:(9,10)/F:1,2,3,4,5,6,7,8,11,9,10/rA:15nCCCCNNOOOOOHHHH/rB:s1;s1;;s4;s2s4;d1;d2;d3;d4;s3;s5;s5;s6;s11;/rC:;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;0,-3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;.5,-3.4641,0;-.25,-3.8971,0;.5,-1.7321,0;-.25,2.1651,0;
Duplicates	ChEBI185220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185220.sdf