CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180453_t1 (96300)

Formula C₅H₅NO₅

MW 159.1

InChIKey JCZFHKOHTJMENG-GBYRLDRNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP 0.0708

PSA 104.03

MR 34.4306

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.82999

PM7_Total_Energy_ev -2343.98187

PM7_Electronic_Energy_ev -9880.75824

PM7_Dipole_Debye 5.72834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.996

PM7_LUMO_Energy_ev 5.708

PM7_COSMO_Area_square_ang 178.55

PM7_COSMO_Volue_cubic_ang 175.39

PM7_Electron_Affinity_ev -5.708

PM7_Ionization_Energy_ev 1.996

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev 1.856

PM7_Electronigativity_ev -1.856

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 0.4471360332294912

OPENEYE_Name (2~{R})-2-nitrosopentanedioate

SMILES C(C(=O)[O-])(CCC(=O)[O-])N=O

Canonical_SMILES O=N[C@@H](C(=O)O)CCC(=O)O

InChI 1/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H5NO5/q-2

InChI_3D 1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

AuxInfo 1/1/N:4,5,1,3,2,6,8,10,7,9,11/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCCNOOO-O-OHHHHH/rB:s1;;s1;s3s4;s1;d2;d3;s2;s3;d6;s1;s4;s4;s5;s5;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-3.5,.866,0;1.5,.866,0;-3.5,-.866,0;-.866,-1.5,0;0,.5,0;-1,-.5,0;-1,.5,0;-2,.5,0;-2,-.5,0;

Duplicates ChEBI180453_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.sdf

Formula	C₅H₅NO₅
MW	159.1
InChIKey	JCZFHKOHTJMENG-GBYRLDRNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	0.0708
PSA	104.03
MR	34.4306
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.82999
PM7_Total_Energy_ev	-2343.98187
PM7_Electronic_Energy_ev	-9880.75824
PM7_Dipole_Debye	5.72834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.996
PM7_LUMO_Energy_ev	5.708
PM7_COSMO_Area_square_ang	178.55
PM7_COSMO_Volue_cubic_ang	175.39
PM7_Electron_Affinity_ev	-5.708
PM7_Ionization_Energy_ev	1.996
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	1.856
PM7_Electronigativity_ev	-1.856
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	0.4471360332294912
OPENEYE_Name	(2~{R})-2-nitrosopentanedioate
SMILES	C(C(=O)[O-])(CCC(=O)[O-])N=O
Canonical_SMILES	O=N[C@@H](C(=O)O)CCC(=O)O
InChI	1/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H5NO5/q-2
InChI_3D	1S/C5H7NO5/c7-4(8)2-1-3(6-11)5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1
AuxInfo	1/1/N:4,5,1,3,2,6,8,10,7,9,11/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCCNOOO-O-OHHHHH/rB:s1;;s1;s3s4;s1;d2;d3;s2;s3;d6;s1;s4;s4;s5;s5;/rC:;1,0,0;-3,0,0;-1,0,0;-2,0,0;0,-1,0;1.5,-.866,0;-3.5,.866,0;1.5,.866,0;-3.5,-.866,0;-.866,-1.5,0;0,.5,0;-1,-.5,0;-1,.5,0;-2,.5,0;-2,-.5,0;
Duplicates	ChEBI180453_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180453_t1.sdf