CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45890_s0_p0_t0 (13572)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey DXYLVSIXCGPUHP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.22

logP -1.2046

PSA 100.7

MR 40.5322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.88485

PM7_Total_Energy_ev -2399.21429

PM7_Electronic_Energy_ev -12012.95815

PM7_Dipole_Debye 1.34931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 182.98

PM7_COSMO_Volue_cubic_ang 189.55

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 9.977

PM7_Global_Hardness_ev 4.9885

PM7_Global_Softness_ev 0.20046106043900971

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -1.247125

PM7_Electrophilicity_ev 2.9308465721158665

OPENEYE_Name 2-[(3~{R})-3-amino-2,5-dioxo-pyrrolidin-1-yl]acetic acid

SMILES C1(=O)CC(C(=O)N1CC(=O)O)N

Canonical_SMILES OC(=O)CN1C(=O)C[C@H](C1=O)N

InChI 1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/t3-/m1/s1

AuxInfo 1/1/N:4,6,5,1,3,2,8,7,9,11,12,10/E:(10,11)/F:4,6,5,1,3,2,8,7,9,12,11,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:;;s1;s2s4;s3;s1s2s6;s5;d1;d2;d3;s3;s4;s4;s5;s6;s6;s8;s8;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.363,4.0439,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;2.3145,.1615,0;2.1331,-.6853,0;-.3698,4.5413,0;

Duplicates ChEBI45890_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	DXYLVSIXCGPUHP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.22
logP	-1.2046
PSA	100.7
MR	40.5322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.88485
PM7_Total_Energy_ev	-2399.21429
PM7_Electronic_Energy_ev	-12012.95815
PM7_Dipole_Debye	1.34931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	182.98
PM7_COSMO_Volue_cubic_ang	189.55
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	9.977
PM7_Global_Hardness_ev	4.9885
PM7_Global_Softness_ev	0.20046106043900971
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-1.247125
PM7_Electrophilicity_ev	2.9308465721158665
OPENEYE_Name	2-[(3~{R})-3-amino-2,5-dioxo-pyrrolidin-1-yl]acetic acid
SMILES	C1(=O)CC(C(=O)N1CC(=O)O)N
Canonical_SMILES	OC(=O)CN1C(=O)C[C@H](C1=O)N
InChI	1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/t3-/m1/s1
AuxInfo	1/1/N:4,6,5,1,3,2,8,7,9,11,12,10/E:(10,11)/F:4,6,5,1,3,2,8,7,9,12,11,10/rA:20cCCCCCCNNOOOOHHHHHHHH/rB:;;s1;s2s4;s3;s1s2s6;s5;d1;d2;d3;s3;s4;s4;s5;s6;s6;s8;s8;s12;/rC:-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;1.9793,-.2095,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.363,4.0439,0;-.369,4.0413,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;2.3145,.1615,0;2.1331,-.6853,0;-.3698,4.5413,0;
Duplicates	ChEBI45890_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p0_t0.sdf