CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04252 (4563)

Formula C₅H₈N₂O₅

MW 176.13

InChIKey HLKXYZVTANABHZ-FLTVWDQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP -0.3262

PSA 129.72

MR 35.7907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.94084

PM7_Total_Energy_ev -2572.22873

PM7_Electronic_Energy_ev -12400.91258

PM7_Dipole_Debye 6.37002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 190.39

PM7_COSMO_Volue_cubic_ang 192.19

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 10.455

PM7_Global_Hardness_ev 5.2275

PM7_Global_Softness_ev 0.1912960306073649

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.306875

PM7_Electrophilicity_ev 2.506865638450502

OPENEYE_Name (2~{S})-2-ureidobutanedioic acid

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

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

InChI 1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/f/h7-8,10H,6H2

InChI_3D 1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,11,9,12,10/E:(8,9)(10,11)/F:4,5,1,2,3,6,7,11,8,12,9,10/rA:20cCCCCCNNOOOOOHHHHHHHH/rB:;;s1;s2s4;s3;s3s5;d1;d2;d3;s1;s2;s4;s4;s5;s6;s6;s7;s11;s12;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.134,-3.2321,0;-3,-1.732,0;-.5,.866,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-.25,1.299,0;1.1651,-1.9821,0;

Duplicates DB04252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.sdf

Formula	C₅H₈N₂O₅
MW	176.13
InChIKey	HLKXYZVTANABHZ-FLTVWDQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	-0.3262
PSA	129.72
MR	35.7907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.94084
PM7_Total_Energy_ev	-2572.22873
PM7_Electronic_Energy_ev	-12400.91258
PM7_Dipole_Debye	6.37002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	190.39
PM7_COSMO_Volue_cubic_ang	192.19
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	10.455
PM7_Global_Hardness_ev	5.2275
PM7_Global_Softness_ev	0.1912960306073649
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.306875
PM7_Electrophilicity_ev	2.506865638450502
OPENEYE_Name	(2~{S})-2-ureidobutanedioic acid
SMILES	C(=O)(CC(C(=O)O)NC(=O)N)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)N
InChI	1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/f/h7-8,10H,6H2
InChI_3D	1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,11,9,12,10/E:(8,9)(10,11)/F:4,5,1,2,3,6,7,11,8,12,9,10/rA:20cCCCCCNNOOOOOHHHHHHHH/rB:;;s1;s2s4;s3;s3s5;d1;d2;d3;s1;s2;s4;s4;s5;s6;s6;s7;s11;s12;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.134,-3.2321,0;-3,-1.732,0;-.5,.866,0;.7321,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;-.25,1.299,0;1.1651,-1.9821,0;
Duplicates	DB04252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04252.sdf