CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16282_s0_p0 (5522)

Formula C₃H₇N₃O₃

MW 133.11

InChIKey VTFWFHCECSOPSX-LWCJSJAMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 1

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 -4.81

logP -0.1844

PSA 118.44

MR 27.1123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.44642

PM7_Total_Energy_ev -1907.90643

PM7_Electronic_Energy_ev -8242.10992

PM7_Dipole_Debye 4.48482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 153.31

PM7_COSMO_Volue_cubic_ang 145.82

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 10.395

PM7_Global_Hardness_ev 5.1975

PM7_Global_Softness_ev 0.1924001924001924

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.299375

PM7_Electrophilicity_ev 2.318729220779221

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

SMILES C(=O)(C(N)NC(=O)N)O

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

InChI 1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2

InChI_3D 1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1

AuxInfo 1/1/N:3,1,2,5,4,6,7,9,8/E:(7,8)/F:3,1,2,5,4,6,9,7,8/rA:16cCCCNNNOOOHHHHHHH/rB:;s1;s2;s3;s2s3;d1;d2;s1;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.2321,-.866,0;-.5,-.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;.799,-1.116,0;.366,-1.866,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI16282_s0_p0;ChEBI59945_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.sdf

Formula	C₃H₇N₃O₃
MW	133.11
InChIKey	VTFWFHCECSOPSX-LWCJSJAMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	1
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	-4.81
logP	-0.1844
PSA	118.44
MR	27.1123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.44642
PM7_Total_Energy_ev	-1907.90643
PM7_Electronic_Energy_ev	-8242.10992
PM7_Dipole_Debye	4.48482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	153.31
PM7_COSMO_Volue_cubic_ang	145.82
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	10.395
PM7_Global_Hardness_ev	5.1975
PM7_Global_Softness_ev	0.1924001924001924
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.299375
PM7_Electrophilicity_ev	2.318729220779221
OPENEYE_Name	(2~{S})-2-amino-2-ureido-acetic acid
SMILES	C(=O)(C(N)NC(=O)N)O
Canonical_SMILES	NC(=O)N[C@@H](C(=O)O)N
InChI	1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2
InChI_3D	1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1
AuxInfo	1/1/N:3,1,2,5,4,6,7,9,8/E:(7,8)/F:3,1,2,5,4,6,9,7,8/rA:16cCCCNNNOOOHHHHHHH/rB:;s1;s2;s3;s2s3;d1;d2;s1;s3;s4;s4;s5;s5;s6;s9;/rC:;-2.2321,-.866,0;-.5,-.866,0;-3.0981,-.366,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-2.2321,-1.866,0;-.5,.866,0;-.75,-1.299,0;-3.5311,-.616,0;-3.0981,.134,0;.799,-1.116,0;.366,-1.866,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI16282_s0_p0;ChEBI59945_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16282_s0_p0.sdf