CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6173_p7 (2719)

Formula C₄H₉N₃O₃

MW 147.13

InChIKey GZYFIMLSHBLMKF-BDULHOECNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.41

logP -1.559

PSA 120.06

MR 33.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.9759

PM7_Total_Energy_ev -2057.50145

PM7_Electronic_Energy_ev -9624.18065

PM7_Dipole_Debye 11.95793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 167.25

PM7_COSMO_Volue_cubic_ang 162.6

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.447

PM7_Electronigativity_ev 4.447

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.020413669799755

OPENEYE_Name (2~{S})-2-azaniumyl-3-ureido-propanoate

SMILES C(=O)(C(CNC(=O)N)[NH3+])[O-]

Canonical_SMILES NC(=O)NC[C@@H](C(=O)O)[NH3+]

InChI 1/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/f/h5,7H,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)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,10,9/E:(8,9)/F:m/E:m/rA:19cCCCCNN+NOOO-HHHHHHHHH/rB:;;s1s3;s2;s4;s2s3;d1;d2;s1;s3;s3;s4;s5;s5;s6;s6;s7;s6;/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;-1.616,-.799,0;-1.116,.067,0;1.2321,-2.366,0;-1.799,-.116,0;

Duplicates ChEBI6173_p7;ChEBI185775_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.sdf

Formula	C₄H₉N₃O₃
MW	147.13
InChIKey	GZYFIMLSHBLMKF-BDULHOECNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.41
logP	-1.559
PSA	120.06
MR	33.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.9759
PM7_Total_Energy_ev	-2057.50145
PM7_Electronic_Energy_ev	-9624.18065
PM7_Dipole_Debye	11.95793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	167.25
PM7_COSMO_Volue_cubic_ang	162.6
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.447
PM7_Electronigativity_ev	4.447
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.020413669799755
OPENEYE_Name	(2~{S})-2-azaniumyl-3-ureido-propanoate
SMILES	C(=O)(C(CNC(=O)N)[NH3+])[O-]
Canonical_SMILES	NC(=O)NC[C@@H](C(=O)O)[NH3+]
InChI	1/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/f/h5,7H,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)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,10,9/E:(8,9)/F:m/E:m/rA:19cCCCCNN+NOOO-HHHHHHHHH/rB:;;s1s3;s2;s4;s2s3;d1;d2;s1;s3;s3;s4;s5;s5;s6;s6;s7;s6;/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;-1.616,-.799,0;-1.116,.067,0;1.2321,-2.366,0;-1.799,-.116,0;
Duplicates	ChEBI6173_p7;ChEBI185775_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6173_p7.sdf