CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2103 (462)

Formula C₄H₆N₂O₄

MW 146.1

InChIKey APOPSBQCJFDMQQ-VODYYMAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP -0.6916

PSA 95.5

MR 29.5062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.6653

PM7_Total_Energy_ev -2126.26289

PM7_Electronic_Energy_ev -9032.2871

PM7_Dipole_Debye 5.08041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 167.91

PM7_COSMO_Volue_cubic_ang 156.59

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -5.4895

PM7_Electronigativity_ev 5.4895

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 3.260968536954875

OPENEYE_Name 2-(methylcarbamoylamino)-2-oxo-acetic acid

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

Canonical_SMILES CNC(=O)NC(=O)C(=O)O

InChI 1/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)/f/h5-6,8H

InChI_3D 1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)

AuxInfo 1/1/N:4,1,2,3,6,5,7,8,10,9/E:(8,9)/F:4,1,2,3,6,5,7,10,8,9/rA:16nCCCCNNOOOOHHHHHH/rB:s1;;;s1s3;s3s4;d1;d2;d3;s2;s4;s4;s4;s5;s6;s10;/rC:;-.5,-.866,0;0,1.7321,0;-1.5,2.5981,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;-1,.866,0;-.25,3.0311,0;-.25,-2.1651,0;

Duplicates ChEBI2103

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.sdf

Formula	C₄H₆N₂O₄
MW	146.1
InChIKey	APOPSBQCJFDMQQ-VODYYMAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	-0.6916
PSA	95.5
MR	29.5062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.6653
PM7_Total_Energy_ev	-2126.26289
PM7_Electronic_Energy_ev	-9032.2871
PM7_Dipole_Debye	5.08041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	167.91
PM7_COSMO_Volue_cubic_ang	156.59
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-5.4895
PM7_Electronigativity_ev	5.4895
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	3.260968536954875
OPENEYE_Name	2-(methylcarbamoylamino)-2-oxo-acetic acid
SMILES	C(=O)(C(=O)O)NC(=O)NC
Canonical_SMILES	CNC(=O)NC(=O)C(=O)O
InChI	1/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)/f/h5-6,8H
InChI_3D	1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)
AuxInfo	1/1/N:4,1,2,3,6,5,7,8,10,9/E:(8,9)/F:4,1,2,3,6,5,7,10,8,9/rA:16nCCCCNNOOOOHHHHHH/rB:s1;;;s1s3;s3s4;d1;d2;d3;s2;s4;s4;s4;s5;s6;s10;/rC:;-.5,-.866,0;0,1.7321,0;-1.5,2.5981,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-1.5,-.866,0;1,1.7321,0;0,-1.7321,0;-1.5,3.0981,0;-1.5,2.0981,0;-2,2.5981,0;-1,.866,0;-.25,3.0311,0;-.25,-2.1651,0;
Duplicates	ChEBI2103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2103.sdf