CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28297_s0 (8140)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey VWFWNXQAMGDPGG-XRCGAZDNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

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 -1.77

logP -0.2832

PSA 95.5

MR 44.8362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.41773

PM7_Total_Energy_ev -2399.61546

PM7_Electronic_Energy_ev -11513.8619

PM7_Dipole_Debye 3.1987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.673

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 189.66

PM7_COSMO_Volue_cubic_ang 187.04

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 10.673

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -5.458

PM7_Electronigativity_ev 5.458

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 2.8561614573346117

OPENEYE_Name 3-[(4~{R})-2,5-dioxoimidazolidin-4-yl]propanoic acid

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

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

InChI 1/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/f/h7-9H

InChI_3D 1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m1/s1

AuxInfo 1/1/N:6,5,4,3,1,2,8,7,11,12,9,10/E:(9,10)/F:6,5,4,3,1,2,8,7,12,11,9,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:;;s1;s3;s4s5;s1s2;s2s4;d1;d2;d3;s3;s4;s5;s5;s6;s6;s7;s8;s12;/rC:;1.3131,.9519,0;-3.7333,-.5712,0;-.3065,.9519,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.5419,.0171,0;-3.8384,-1.5657,0;-.5571,1.3846,0;-3.0225,.2919,0;-2.6164,-.6219,0;-1.7026,-.2158,0;-2.1087,.698,0;1.2948,-.4048,0;.4999,2.0426,0;-4.2953,-1.7687,0;

Duplicates ChEBI28297_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	VWFWNXQAMGDPGG-XRCGAZDNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
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	-1.77
logP	-0.2832
PSA	95.5
MR	44.8362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.41773
PM7_Total_Energy_ev	-2399.61546
PM7_Electronic_Energy_ev	-11513.8619
PM7_Dipole_Debye	3.1987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.673
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	189.66
PM7_COSMO_Volue_cubic_ang	187.04
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	10.673
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-5.458
PM7_Electronigativity_ev	5.458
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	2.8561614573346117
OPENEYE_Name	3-[(4~{R})-2,5-dioxoimidazolidin-4-yl]propanoic acid
SMILES	C1(=O)C(NC(=O)N1)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@H]1NC(=O)NC1=O
InChI	1/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/f/h7-9H
InChI_3D	1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m1/s1
AuxInfo	1/1/N:6,5,4,3,1,2,8,7,11,12,9,10/E:(9,10)/F:6,5,4,3,1,2,8,7,12,11,9,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:;;s1;s3;s4s5;s1s2;s2s4;d1;d2;d3;s3;s4;s5;s5;s6;s6;s7;s8;s12;/rC:;1.3131,.9519,0;-3.7333,-.5712,0;-.3065,.9519,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-4.5419,.0171,0;-3.8384,-1.5657,0;-.5571,1.3846,0;-3.0225,.2919,0;-2.6164,-.6219,0;-1.7026,-.2158,0;-2.1087,.698,0;1.2948,-.4048,0;.4999,2.0426,0;-4.2953,-1.7687,0;
Duplicates	ChEBI28297_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28297_s0.sdf