CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11892 (4821)

Formula C₄H₇N₂O₃

MW 131.11

InChIKey JSJWCHRYRHKBBW-ACFNTFJWNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 0.2206

PSA 92.42

MR 29.2119

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.81711

PM7_Total_Energy_ev -1847.02538

PM7_Electronic_Energy_ev -7744.61606

PM7_Dipole_Debye 7.51474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.941

PM7_LUMO_Energy_ev 5.122

PM7_COSMO_Area_square_ang 158.12

PM7_COSMO_Volue_cubic_ang 147.87

PM7_Electron_Affinity_ev -5.122

PM7_Ionization_Energy_ev 4.941

PM7_Energy_Gap_ev 10.063

PM7_Global_Hardness_ev 5.0315

PM7_Global_Softness_ev 0.19874788830368678

PM7_Chemical_Potential_ev 0.0905

PM7_Electronigativity_ev -0.0905

PM7_Back_Donation_Energy_ev -1.257875

PM7_Electrophilicity_ev 0.0008138974460896353

OPENEYE_Name 3-ureidopropanoate

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)/p-1/fC4H7N2O3/h6H,5H2/q-1

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:3,4,1,2,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:16nCCCCNNO-OOHHHHHHH/rB:;s1;s3;s2;s2s4;s1;d1;d2;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;0,-3.4641,0;-.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;

Duplicates ChEBI11892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.sdf

Formula	C₄H₇N₂O₃
MW	131.11
InChIKey	JSJWCHRYRHKBBW-ACFNTFJWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	0.2206
PSA	92.42
MR	29.2119
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.81711
PM7_Total_Energy_ev	-1847.02538
PM7_Electronic_Energy_ev	-7744.61606
PM7_Dipole_Debye	7.51474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.941
PM7_LUMO_Energy_ev	5.122
PM7_COSMO_Area_square_ang	158.12
PM7_COSMO_Volue_cubic_ang	147.87
PM7_Electron_Affinity_ev	-5.122
PM7_Ionization_Energy_ev	4.941
PM7_Energy_Gap_ev	10.063
PM7_Global_Hardness_ev	5.0315
PM7_Global_Softness_ev	0.19874788830368678
PM7_Chemical_Potential_ev	0.0905
PM7_Electronigativity_ev	-0.0905
PM7_Back_Donation_Energy_ev	-1.257875
PM7_Electrophilicity_ev	0.0008138974460896353
OPENEYE_Name	3-ureidopropanoate
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)/p-1/fC4H7N2O3/h6H,5H2/q-1
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:3,4,1,2,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:16nCCCCNNO-OOHHHHHHH/rB:;s1;s3;s2;s2s4;s1;d1;d2;s3;s3;s4;s4;s5;s5;s6;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;0,-3.4641,0;-.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;
Duplicates	ChEBI11892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11892.sdf