CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180681 (96482)

Formula C₄H₃NO₅

MW 145.07

InChIKey UPITYFJYCRTREW-QPLJYARJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

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 -5.39

logP -0.3193

PSA 104.03

MR 29.6236

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.04007

PM7_Total_Energy_ev -2193.72171

PM7_Electronic_Energy_ev -8677.63529

PM7_Dipole_Debye 2.64606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.505

PM7_LUMO_Energy_ev 6.405

PM7_COSMO_Area_square_ang 158.28

PM7_COSMO_Volue_cubic_ang 153.56

PM7_Electron_Affinity_ev -6.405

PM7_Ionization_Energy_ev 1.505

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev 2.45

PM7_Electronigativity_ev -2.45

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 0.7588495575221239

OPENEYE_Name (2~{S})-2-nitrosobutanedioate

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

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

InChI 1/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/p-2/fC4H3NO5/q-2

InChI_3D 1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCNO-O-OOOHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;d5;s3;s3;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;

Duplicates ChEBI180681

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.sdf

Formula	C₄H₃NO₅
MW	145.07
InChIKey	UPITYFJYCRTREW-QPLJYARJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
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	-5.39
logP	-0.3193
PSA	104.03
MR	29.6236
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.04007
PM7_Total_Energy_ev	-2193.72171
PM7_Electronic_Energy_ev	-8677.63529
PM7_Dipole_Debye	2.64606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.505
PM7_LUMO_Energy_ev	6.405
PM7_COSMO_Area_square_ang	158.28
PM7_COSMO_Volue_cubic_ang	153.56
PM7_Electron_Affinity_ev	-6.405
PM7_Ionization_Energy_ev	1.505
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	2.45
PM7_Electronigativity_ev	-2.45
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	0.7588495575221239
OPENEYE_Name	(2~{S})-2-nitrosobutanedioate
SMILES	C(=O)(CC(C(=O)[O-])N=O)[O-]
Canonical_SMILES	O=N[C@H](C(=O)O)CC(=O)O
InChI	1/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/p-2/fC4H3NO5/q-2
InChI_3D	1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCNO-O-OOOHHH/rB:;s1;s2s3;s4;s1;s2;d1;d2;d5;s3;s3;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-1.866,-.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;
Duplicates	ChEBI180681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180681.sdf