CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04380 (4693)

Formula C₄H₇N₄O₄

MW 175.12

InChIKey NUCLJNSWZCHRKL-SPSWJZFZNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP -0.0839

PSA 147.54

MR 35.31

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.15281

PM7_Total_Energy_ev -2514.9522

PM7_Electronic_Energy_ev -12057.98859

PM7_Dipole_Debye 8.80592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.147

PM7_LUMO_Energy_ev 4.774

PM7_COSMO_Area_square_ang 189.86

PM7_COSMO_Volue_cubic_ang 187.12

PM7_Electron_Affinity_ev -4.774

PM7_Ionization_Energy_ev 5.147

PM7_Energy_Gap_ev 9.921

PM7_Global_Hardness_ev 4.9605

PM7_Global_Softness_ev 0.20159258139300473

PM7_Chemical_Potential_ev -0.1865

PM7_Electronigativity_ev 0.1865

PM7_Back_Donation_Energy_ev -1.240125

PM7_Electrophilicity_ev 0.0035059217820784193

OPENEYE_Name 2,2-diureidoacetate

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)/p-1/fC4H7N4O4/h7-8H,5-6H2/q-1

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:4,1,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:m/E:m/rA:19nCCCCNNNNO-OOOHHHHHHH/rB:;;s1;s2;s3;s2s4;s3s4;s1;d1;d2;d3;s4;s5;s5;s6;s6;s7;s8;/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;-.5,.866,0;1,0,0;-.5,-2.866,0;-2.2321,-1.866,0;-.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;

Duplicates DB04380

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.sdf

Formula	C₄H₇N₄O₄
MW	175.12
InChIKey	NUCLJNSWZCHRKL-SPSWJZFZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	-0.0839
PSA	147.54
MR	35.31
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.15281
PM7_Total_Energy_ev	-2514.9522
PM7_Electronic_Energy_ev	-12057.98859
PM7_Dipole_Debye	8.80592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.147
PM7_LUMO_Energy_ev	4.774
PM7_COSMO_Area_square_ang	189.86
PM7_COSMO_Volue_cubic_ang	187.12
PM7_Electron_Affinity_ev	-4.774
PM7_Ionization_Energy_ev	5.147
PM7_Energy_Gap_ev	9.921
PM7_Global_Hardness_ev	4.9605
PM7_Global_Softness_ev	0.20159258139300473
PM7_Chemical_Potential_ev	-0.1865
PM7_Electronigativity_ev	0.1865
PM7_Back_Donation_Energy_ev	-1.240125
PM7_Electrophilicity_ev	0.0035059217820784193
OPENEYE_Name	2,2-diureidoacetate
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)/p-1/fC4H7N4O4/h7-8H,5-6H2/q-1
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:4,1,2,3,5,6,7,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)(11,12)/gE:(2,3)/F:m/E:m/rA:19nCCCCNNNNO-OOOHHHHHHH/rB:;;s1;s2;s3;s2s4;s3s4;s1;d1;d2;d3;s4;s5;s5;s6;s6;s7;s8;/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;-.5,.866,0;1,0,0;-.5,-2.866,0;-2.2321,-1.866,0;-.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;
Duplicates	DB04380
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04380.sdf