CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18261 (6918)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey JSJWCHRYRHKBBW-LWCJSJAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP 0.2206

PSA 92.42

MR 29.2119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.83033

PM7_Total_Energy_ev -1858.69448

PM7_Electronic_Energy_ev -7867.05561

PM7_Dipole_Debye 4.73816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 161.72

PM7_COSMO_Volue_cubic_ang 151.62

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.727

PM7_Global_Hardness_ev 5.3635

PM7_Global_Softness_ev 0.1864454181038501

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.340875

PM7_Electrophilicity_ev 2.0518478838445047

OPENEYE_Name 3-ureidopropanoic acid

SMILES C(=O)(CCNC(=O)N)O

Canonical_SMILES OC(=O)CCNC(=O)N

InChI 1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2

InChI_3D 1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

AuxInfo 1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s3;s2;s2s4;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;0,-3.4641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;-.25,1.299,0;

Duplicates ChEBI18261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	JSJWCHRYRHKBBW-LWCJSJAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	0.2206
PSA	92.42
MR	29.2119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.83033
PM7_Total_Energy_ev	-1858.69448
PM7_Electronic_Energy_ev	-7867.05561
PM7_Dipole_Debye	4.73816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	161.72
PM7_COSMO_Volue_cubic_ang	151.62
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.727
PM7_Global_Hardness_ev	5.3635
PM7_Global_Softness_ev	0.1864454181038501
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.340875
PM7_Electrophilicity_ev	2.0518478838445047
OPENEYE_Name	3-ureidopropanoic acid
SMILES	C(=O)(CCNC(=O)N)O
Canonical_SMILES	OC(=O)CCNC(=O)N
InChI	1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2
InChI_3D	1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
AuxInfo	1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;s1;s3;s2;s2s4;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;0,-3.4641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;-.25,1.299,0;
Duplicates	ChEBI18261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18261.sdf