CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49049 (14164)

Formula C₄H₆N₂O₄

MW 146.1

InChIKey UCUUMUFWVSUBOL-MPYHBEDNNA-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 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP -0.2528

PSA 109.49

MR 29.4119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.76642

PM7_Total_Energy_ev -2127.00608

PM7_Electronic_Energy_ev -9124.86098

PM7_Dipole_Debye 6.51761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.528

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 163.52

PM7_COSMO_Volue_cubic_ang 154.27

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 10.528

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 2.843213728549142

OPENEYE_Name 3-oxo-3-ureido-propanoic acid

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

Canonical_SMILES OC(=O)CC(=O)NC(=O)N

InChI 1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/f/h6,8H,5H2

InChI_3D 1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,10,9/E:(8,9)/F:4,1,2,3,5,6,7,10,8,9/rA:16nCCCCNNOOOOHHHHHH/rB:;;s1s2;s3;s1s3;d1;d2;d3;s2;s4;s4;s5;s5;s6;s10;/rC:;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-2,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;-.75,-3.0311,0;

Duplicates ChEBI49049

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.sdf

Formula	C₄H₆N₂O₄
MW	146.1
InChIKey	UCUUMUFWVSUBOL-MPYHBEDNNA-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	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	-0.2528
PSA	109.49
MR	29.4119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.76642
PM7_Total_Energy_ev	-2127.00608
PM7_Electronic_Energy_ev	-9124.86098
PM7_Dipole_Debye	6.51761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.528
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	163.52
PM7_COSMO_Volue_cubic_ang	154.27
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	10.528
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	2.843213728549142
OPENEYE_Name	3-oxo-3-ureido-propanoic acid
SMILES	C(=O)(CC(=O)O)NC(=O)N
Canonical_SMILES	OC(=O)CC(=O)NC(=O)N
InChI	1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/f/h6,8H,5H2
InChI_3D	1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,10,9/E:(8,9)/F:4,1,2,3,5,6,7,10,8,9/rA:16nCCCCNNOOOOHHHHHH/rB:;;s1s2;s3;s1s3;d1;d2;d3;s2;s4;s4;s5;s5;s6;s10;/rC:;-1,-1.7321,0;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;-2,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;-.067,-1.116,0;-.933,-.616,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;-.75,-3.0311,0;
Duplicates	ChEBI49049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49049.sdf