CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192535 (106093)

Formula C₄H₇N₂O₃

MW 131.11

InChIKey LUSWEUMSEVLFEQ-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 4

Unbranched_Chain 1

Chiral_Centers 1

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 -1.04

logP 0.219

PSA 92.42

MR 29.2119

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.49661

PM7_Total_Energy_ev -1846.97303

PM7_Electronic_Energy_ev -7816.1813

PM7_Dipole_Debye 8.35962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.947

PM7_LUMO_Energy_ev 5.181

PM7_COSMO_Area_square_ang 156.93

PM7_COSMO_Volue_cubic_ang 149.42

PM7_Electron_Affinity_ev -5.181

PM7_Ionization_Energy_ev 4.947

PM7_Energy_Gap_ev 10.128

PM7_Global_Hardness_ev 5.064

PM7_Global_Softness_ev 0.19747235387045814

PM7_Chemical_Potential_ev 0.117

PM7_Electronigativity_ev -0.117

PM7_Back_Donation_Energy_ev -1.266

PM7_Electrophilicity_ev 0.0013515995260663506

OPENEYE_Name (2~{S})-2-ureidopropanoate

SMILES C(=O)(C(C)NC(=O)N)[O-]

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

InChI 1/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/fC4H7N2O3/h6H,5H2/q-1

InChI_3D 1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:16cCCCCNNO-OOHHHHHHH/rB:;;s1s3;s2;s2s4;s1;d1;d2;s3;s3;s3;s4;s5;s5;s6;/rC:;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-2.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;

Duplicates ChEBI192535

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.sdf

Formula	C₄H₇N₂O₃
MW	131.11
InChIKey	LUSWEUMSEVLFEQ-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	4
Unbranched_Chain	1
Chiral_Centers	1
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	-1.04
logP	0.219
PSA	92.42
MR	29.2119
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.49661
PM7_Total_Energy_ev	-1846.97303
PM7_Electronic_Energy_ev	-7816.1813
PM7_Dipole_Debye	8.35962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.947
PM7_LUMO_Energy_ev	5.181
PM7_COSMO_Area_square_ang	156.93
PM7_COSMO_Volue_cubic_ang	149.42
PM7_Electron_Affinity_ev	-5.181
PM7_Ionization_Energy_ev	4.947
PM7_Energy_Gap_ev	10.128
PM7_Global_Hardness_ev	5.064
PM7_Global_Softness_ev	0.19747235387045814
PM7_Chemical_Potential_ev	0.117
PM7_Electronigativity_ev	-0.117
PM7_Back_Donation_Energy_ev	-1.266
PM7_Electrophilicity_ev	0.0013515995260663506
OPENEYE_Name	(2~{S})-2-ureidopropanoate
SMILES	C(=O)(C(C)NC(=O)N)[O-]
Canonical_SMILES	NC(=O)N[C@H](C(=O)O)C
InChI	1/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/fC4H7N2O3/h6H,5H2/q-1
InChI_3D	1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:16cCCCCNNO-OOHHHHHHH/rB:;;s1s3;s2;s2s4;s1;d1;d2;s3;s3;s3;s4;s5;s5;s6;/rC:;-2.2321,-.866,0;.366,-1.366,0;-.5,-.866,0;-3.0981,-.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;-2.2321,-1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;-1.366,.134,0;
Duplicates	ChEBI192535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192535.sdf