CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6173_p0 (2718)

Formula C₄H₉N₃O₃

MW 147.13

InChIKey GZYFIMLSHBLMKF-XYLBUJMFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.12

logP -0.1419

PSA 118.44

MR 31.9193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.22217

PM7_Total_Energy_ev -2058.10614

PM7_Electronic_Energy_ev -9531.65762

PM7_Dipole_Debye 3.79155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev 0.474

PM7_COSMO_Area_square_ang 173.33

PM7_COSMO_Volue_cubic_ang 170.33

PM7_Electron_Affinity_ev -0.474

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 10.36

PM7_Global_Hardness_ev 5.18

PM7_Global_Softness_ev 0.19305019305019305

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.295

PM7_Electrophilicity_ev 2.1376868725868725

OPENEYE_Name (2~{S})-2-amino-3-ureido-propanoic acid

SMILES C(=O)(C(CNC(=O)N)N)O

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

InChI 1/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2

InChI_3D 1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,10,9/E:(8,9)/F:3,4,1,2,6,5,7,10,8,9/rA:19cCCCCNNNOOOHHHHHHHHH/rB:;;s1s3;s2;s4;s2s3;d1;d2;s1;s3;s3;s4;s5;s5;s6;s6;s7;s10;/rC:;2.0981,-1.366,0;.366,-1.366,0;-.5,-.866,0;2.9641,-1.866,0;-1.366,-.366,0;1.2321,-1.866,0;1,0,0;2.0981,-.366,0;-.5,.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.3971,-1.616,0;2.9641,-2.366,0;-1.799,-.616,0;-1.366,.134,0;1.2321,-2.366,0;-.25,1.299,0;

Duplicates ChEBI6173_p0;ChEBI185775_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.sdf

Formula	C₄H₉N₃O₃
MW	147.13
InChIKey	GZYFIMLSHBLMKF-XYLBUJMFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.12
logP	-0.1419
PSA	118.44
MR	31.9193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.22217
PM7_Total_Energy_ev	-2058.10614
PM7_Electronic_Energy_ev	-9531.65762
PM7_Dipole_Debye	3.79155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	0.474
PM7_COSMO_Area_square_ang	173.33
PM7_COSMO_Volue_cubic_ang	170.33
PM7_Electron_Affinity_ev	-0.474
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	10.36
PM7_Global_Hardness_ev	5.18
PM7_Global_Softness_ev	0.19305019305019305
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.295
PM7_Electrophilicity_ev	2.1376868725868725
OPENEYE_Name	(2~{S})-2-amino-3-ureido-propanoic acid
SMILES	C(=O)(C(CNC(=O)N)N)O
Canonical_SMILES	NC(=O)NC[C@@H](C(=O)O)N
InChI	1/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2
InChI_3D	1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,10,9/E:(8,9)/F:3,4,1,2,6,5,7,10,8,9/rA:19cCCCCNNNOOOHHHHHHHHH/rB:;;s1s3;s2;s4;s2s3;d1;d2;s1;s3;s3;s4;s5;s5;s6;s6;s7;s10;/rC:;2.0981,-1.366,0;.366,-1.366,0;-.5,-.866,0;2.9641,-1.866,0;-1.366,-.366,0;1.2321,-1.866,0;1,0,0;2.0981,-.366,0;-.5,.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;3.3971,-1.616,0;2.9641,-2.366,0;-1.799,-.616,0;-1.366,.134,0;1.2321,-2.366,0;-.25,1.299,0;
Duplicates	ChEBI6173_p0;ChEBI185775_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p0.sdf