CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30837 (8965)

Formula C₄H₈N₄O₄

MW 176.13

InChIKey NUCLJNSWZCHRKL-KEXJAWJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -0.0839

PSA 147.54

MR 35.31

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.39224

PM7_Total_Energy_ev -2526.23724

PM7_Electronic_Energy_ev -12405.23205

PM7_Dipole_Debye 8.37697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 0.222

PM7_COSMO_Area_square_ang 190.4

PM7_COSMO_Volue_cubic_ang 187.41

PM7_Electron_Affinity_ev -0.222

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 2.379494777125253

OPENEYE_Name 2,2-diureidoacetic acid

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

Canonical_SMILES OC(=O)C(NC(=O)N)NC(=O)N

InChI 1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/f/h7-9H,5-6H2

InChI_3D 1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,9,12,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:4,1,2,3,5,6,7,8,12,9,10,11/E:(3,4)(5,6)(7,8)(11,12)/rA:20nCCCCNNNNOOOOHHHHHHHH/rB:;;s1;s2;s3;s2s4;s3s4;d1;d2;d3;s1;s4;s5;s5;s6;s6;s7;s8;s12;/rC:;.366,-2.366,0;-2.2321,-.866,0;-.5,-.866,0;1.2321,-2.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,-2.866,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;1.2321,-3.366,0;1.6651,-2.616,0;-3.5311,-.616,0;-3.0981,.134,0;.799,-1.116,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI30837

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.sdf

Formula	C₄H₈N₄O₄
MW	176.13
InChIKey	NUCLJNSWZCHRKL-KEXJAWJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-0.0839
PSA	147.54
MR	35.31
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.39224
PM7_Total_Energy_ev	-2526.23724
PM7_Electronic_Energy_ev	-12405.23205
PM7_Dipole_Debye	8.37697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	0.222
PM7_COSMO_Area_square_ang	190.4
PM7_COSMO_Volue_cubic_ang	187.41
PM7_Electron_Affinity_ev	-0.222
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	2.379494777125253
OPENEYE_Name	2,2-diureidoacetic acid
SMILES	C(=O)(C(NC(=O)N)NC(=O)N)O
Canonical_SMILES	OC(=O)C(NC(=O)N)NC(=O)N
InChI	1/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/f/h7-9H,5-6H2
InChI_3D	1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,9,12,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:4,1,2,3,5,6,7,8,12,9,10,11/E:(3,4)(5,6)(7,8)(11,12)/rA:20nCCCCNNNNOOOOHHHHHHHH/rB:;;s1;s2;s3;s2s4;s3s4;d1;d2;d3;s1;s4;s5;s5;s6;s6;s7;s8;s12;/rC:;.366,-2.366,0;-2.2321,-.866,0;-.5,-.866,0;1.2321,-2.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,-2.866,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;1.2321,-3.366,0;1.6651,-2.616,0;-3.5311,-.616,0;-3.0981,.134,0;.799,-1.116,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI30837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30837.sdf