CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15737 (5127)

Formula C₄H₈N₂O₃

MW 132.12

InChIKey SREKYKXYSQMOIB-PTAWIYCUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.07

logP -0.2182

PSA 83.63

MR 29.3062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.48603

PM7_Total_Energy_ev -1858.28078

PM7_Electronic_Energy_ev -8160.23271

PM7_Dipole_Debye 4.56366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev 0.615

PM7_COSMO_Area_square_ang 157.17

PM7_COSMO_Volue_cubic_ang 152.78

PM7_Electron_Affinity_ev -0.615

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 10.199

PM7_Global_Hardness_ev 5.0995

PM7_Global_Softness_ev 0.19609765663300324

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.274875

PM7_Electrophilicity_ev 1.9718345180900088

OPENEYE_Name 2-[carbamoyl(methyl)amino]acetic acid

SMILES C(=O)(CN(C(=O)N)C)O

Canonical_SMILES OC(=O)CN(C(=O)N)C

InChI 1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/f/h7H,5H2

InChI_3D 1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;;s1;s2;s2s3s4;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s9;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-3,-2.5981,0;-2.25,-3.0311,0;-.25,1.299,0;

Duplicates ChEBI15737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.sdf

Formula	C₄H₈N₂O₃
MW	132.12
InChIKey	SREKYKXYSQMOIB-PTAWIYCUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.07
logP	-0.2182
PSA	83.63
MR	29.3062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.48603
PM7_Total_Energy_ev	-1858.28078
PM7_Electronic_Energy_ev	-8160.23271
PM7_Dipole_Debye	4.56366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	0.615
PM7_COSMO_Area_square_ang	157.17
PM7_COSMO_Volue_cubic_ang	152.78
PM7_Electron_Affinity_ev	-0.615
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	10.199
PM7_Global_Hardness_ev	5.0995
PM7_Global_Softness_ev	0.19609765663300324
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.274875
PM7_Electrophilicity_ev	1.9718345180900088
OPENEYE_Name	2-[carbamoyl(methyl)amino]acetic acid
SMILES	C(=O)(CN(C(=O)N)C)O
Canonical_SMILES	OC(=O)CN(C(=O)N)C
InChI	1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/f/h7H,5H2
InChI_3D	1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,9,8/E:(7,8)/F:3,4,1,2,5,6,9,7,8/rA:17nCCCCNNOOOHHHHHHHH/rB:;;s1;s2;s2s3s4;d1;d2;s1;s3;s3;s3;s4;s4;s5;s5;s9;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-2.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-.866,0;-.5,.866,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-3,-2.5981,0;-2.25,-3.0311,0;-.25,1.299,0;
Duplicates	ChEBI15737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15737.sdf