CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16348_t1 (5576)

Formula C₃H₄NO₄

MW 118.07

InChIKey WBLZUCOIBUDNBV-HSXGGNCXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP 0.261

PSA 83.12

MR 26.4118

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.37926

PM7_Total_Energy_ev -1789.56943

PM7_Electronic_Energy_ev -6517.26937

PM7_Dipole_Debye 7.52272

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.117

PM7_LUMO_Energy_ev 2.839

PM7_COSMO_Area_square_ang 137.66

PM7_COSMO_Volue_cubic_ang 125.68

PM7_Electron_Affinity_ev -2.839

PM7_Ionization_Energy_ev 5.117

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -1.139

PM7_Electronigativity_ev 1.139

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 0.1630619658119658

OPENEYE_Name 3-nitropropanoate

SMILES C(=O)(CCN(=O)=O)[O-]

Canonical_SMILES OC(=O)CCN(=O)=O

InChI 1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1/fC3H4NO4/q-1

InChI_3D 1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

AuxInfo 1/1/N:2,3,1,4,6,8,5,7/E:(5,6)(7,8)/F:m/E:m/CRV:4.5/rA:12nCCCNOOOO-HHHH/rB:s1;s2;s3;d4;d1;d4;s1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI16348_t1;ChEBI59899_t0;ChEBI59899_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.sdf

Formula	C₃H₄NO₄
MW	118.07
InChIKey	WBLZUCOIBUDNBV-HSXGGNCXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	0.261
PSA	83.12
MR	26.4118
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.37926
PM7_Total_Energy_ev	-1789.56943
PM7_Electronic_Energy_ev	-6517.26937
PM7_Dipole_Debye	7.52272
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.117
PM7_LUMO_Energy_ev	2.839
PM7_COSMO_Area_square_ang	137.66
PM7_COSMO_Volue_cubic_ang	125.68
PM7_Electron_Affinity_ev	-2.839
PM7_Ionization_Energy_ev	5.117
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-1.139
PM7_Electronigativity_ev	1.139
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	0.1630619658119658
OPENEYE_Name	3-nitropropanoate
SMILES	C(=O)(CCN(=O)=O)[O-]
Canonical_SMILES	OC(=O)CCN(=O)=O
InChI	1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1/fC3H4NO4/q-1
InChI_3D	1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
AuxInfo	1/1/N:2,3,1,4,6,8,5,7/E:(5,6)(7,8)/F:m/E:m/CRV:4.5/rA:12nCCCNOOOO-HHHH/rB:s1;s2;s3;d4;d1;d4;s1;s2;s2;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-1,-3.4641,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI16348_t1;ChEBI59899_t0;ChEBI59899_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t1.sdf