CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16342 (5568)

Formula C₅H₆N₂O₄

MW 158.11

InChIKey DQQLZADYSWBCOX-FPCDIPPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 -1.92

logP -0.6733

PSA 95.5

MR 40.0292

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.66149

PM7_Total_Energy_ev -2249.66623

PM7_Electronic_Energy_ev -10237.25

PM7_Dipole_Debye 2.38791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev -0.34

PM7_COSMO_Area_square_ang 168.8

PM7_COSMO_Volue_cubic_ang 164.36

PM7_Electron_Affinity_ev 0.34

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 10.357

PM7_Global_Hardness_ev 5.1785

PM7_Global_Softness_ev 0.19310611180843873

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -1.294625

PM7_Electrophilicity_ev 2.9404115332625276

OPENEYE_Name 2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetic acid

SMILES C1(=O)C(NC(=O)N1)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1NC(=O)NC1=O

InChI 1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/f/h6-8H

InChI_3D 1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1

AuxInfo 1/1/N:5,4,3,1,2,7,6,10,11,8,9/E:(8,9)/F:5,4,3,1,2,7,6,11,10,8,9/rA:17cCCCCCNNOOOOHHHHHH/rB:;;s1;s3s4;s1s2;s2s4;d1;d2;d3;s3;s4;s5;s5;s6;s7;s11;/rC:;1.3131,.9519,0;-2.8195,-.165,0;-.3065,.9519,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-3.6281,.4232,0;-2.9246,-1.1595,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3815,-1.3626,0;

Duplicates ChEBI16342

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.sdf

Formula	C₅H₆N₂O₄
MW	158.11
InChIKey	DQQLZADYSWBCOX-FPCDIPPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	-1.92
logP	-0.6733
PSA	95.5
MR	40.0292
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.66149
PM7_Total_Energy_ev	-2249.66623
PM7_Electronic_Energy_ev	-10237.25
PM7_Dipole_Debye	2.38791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	-0.34
PM7_COSMO_Area_square_ang	168.8
PM7_COSMO_Volue_cubic_ang	164.36
PM7_Electron_Affinity_ev	0.34
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	10.357
PM7_Global_Hardness_ev	5.1785
PM7_Global_Softness_ev	0.19310611180843873
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-1.294625
PM7_Electrophilicity_ev	2.9404115332625276
OPENEYE_Name	2-[(4~{S})-2,5-dioxoimidazolidin-4-yl]acetic acid
SMILES	C1(=O)C(NC(=O)N1)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1NC(=O)NC1=O
InChI	1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/f/h6-8H
InChI_3D	1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1
AuxInfo	1/1/N:5,4,3,1,2,7,6,10,11,8,9/E:(8,9)/F:5,4,3,1,2,7,6,11,10,8,9/rA:17cCCCCCNNOOOOHHHHHH/rB:;;s1;s3s4;s1s2;s2s4;d1;d2;d3;s3;s4;s5;s5;s6;s7;s11;/rC:;1.3131,.9519,0;-2.8195,-.165,0;-.3065,.9519,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-3.6281,.4232,0;-2.9246,-1.1595,0;-.5571,1.3846,0;-2.1087,.698,0;-1.7026,-.2158,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3815,-1.3626,0;
Duplicates	ChEBI16342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16342.sdf