CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180453_t0 (96299)

Formula C₅H₇NO₅

MW 161.11

InChIKey RSXBEVMDACDZRB-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -0.234

PSA 107.19

MR 34.1071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.57997

PM7_Total_Energy_ev -2370.74266

PM7_Electronic_Energy_ev -10499.77549

PM7_Dipole_Debye 0.99476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 181.14

PM7_COSMO_Volue_cubic_ang 176.77

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 10.568

PM7_Global_Hardness_ev 5.284

PM7_Global_Softness_ev 0.18925056775170326

PM7_Chemical_Potential_ev -5.698

PM7_Electronigativity_ev 5.698

PM7_Back_Donation_Energy_ev -1.321

PM7_Electrophilicity_ev 3.0722183951551854

OPENEYE_Name (2~{E})-2-hydroxyiminopentanedioic acid

SMILES C(=NO)(C(=O)O)CCC(=O)O

Canonical_SMILES O/N=C(/C(=O)O)CCC(=O)O

InChI 1/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+

AuxInfo 1/1/N:4,5,1,3,2,6,8,10,7,9,11/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7,11/rA:18nCCCCCNOOOOOHHHHHHH/rB:s1;;s1;s3s4;w1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;1.5,.866,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;2,.866,0;

Duplicates ChEBI180453_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.sdf

Formula	C₅H₇NO₅
MW	161.11
InChIKey	RSXBEVMDACDZRB-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-0.234
PSA	107.19
MR	34.1071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.57997
PM7_Total_Energy_ev	-2370.74266
PM7_Electronic_Energy_ev	-10499.77549
PM7_Dipole_Debye	0.99476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	181.14
PM7_COSMO_Volue_cubic_ang	176.77
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	10.568
PM7_Global_Hardness_ev	5.284
PM7_Global_Softness_ev	0.18925056775170326
PM7_Chemical_Potential_ev	-5.698
PM7_Electronigativity_ev	5.698
PM7_Back_Donation_Energy_ev	-1.321
PM7_Electrophilicity_ev	3.0722183951551854
OPENEYE_Name	(2~{E})-2-hydroxyiminopentanedioic acid
SMILES	C(=NO)(C(=O)O)CCC(=O)O
Canonical_SMILES	O/N=C(/C(=O)O)CCC(=O)O
InChI	1/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h11H,1-2H2,(H,7,8)(H,9,10)/b6-3+
AuxInfo	1/1/N:4,5,1,3,2,6,8,10,7,9,11/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7,11/rA:18nCCCCCNOOOOOHHHHHHH/rB:s1;;s1;s3s4;w1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;1.5,.866,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;2,.866,0;
Duplicates	ChEBI180453_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t0.sdf