CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45890_s0_p7_t0 (13574)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey DXYLVSIXCGPUHP-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.51

logP -2.6217

PSA 102.32

MR 41.7899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.9486

PM7_Total_Energy_ev -2397.71485

PM7_Electronic_Energy_ev -12399.49221

PM7_Dipole_Debye 12.35023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 175.59

PM7_COSMO_Volue_cubic_ang 183.16

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.3065759277646767

OPENEYE_Name 2-[(3~{R})-3-azaniumyl-2,5-dioxo-pyrrolidin-1-yl]acetate

SMILES C1(=O)CC(C(=O)N1CC(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CN1C(=O)C[C@H](C1=O)[NH3+]

InChI 1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h7H

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

AuxInfo 1/1/N:4,6,5,1,3,2,8,7,9,11,12,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+OOOO-HHHHHHHH/rB:;;s1;s2s4;s3;s1s2s6;s5;d1;d2;d3;s3;s4;s4;s5;s6;s6;s8;s8;s8;/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;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;

Duplicates ChEBI45890_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	DXYLVSIXCGPUHP-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.51
logP	-2.6217
PSA	102.32
MR	41.7899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.9486
PM7_Total_Energy_ev	-2397.71485
PM7_Electronic_Energy_ev	-12399.49221
PM7_Dipole_Debye	12.35023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	175.59
PM7_COSMO_Volue_cubic_ang	183.16
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.3065759277646767
OPENEYE_Name	2-[(3~{R})-3-azaniumyl-2,5-dioxo-pyrrolidin-1-yl]acetate
SMILES	C1(=O)CC(C(=O)N1CC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CN1C(=O)C[C@H](C1=O)[NH3+]
InChI	1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h7H
InChI_3D	1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/p+1/t3-/m1/s1
AuxInfo	1/1/N:4,6,5,1,3,2,8,7,9,11,12,10/E:(10,11)/F:m/E:m/rA:20cCCCCCCNN+OOOO-HHHHHHHH/rB:;;s1;s2s4;s3;s1s2s6;s5;d1;d2;d3;s3;s4;s4;s5;s6;s6;s8;s8;s8;/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;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;
Duplicates	ChEBI45890_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45890_s0_p7_t0.sdf