CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16348_t0 (5575)

Formula C₃H₅NO₄

MW 119.08

InChIKey WBLZUCOIBUDNBV-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.88

logP 0.1524

PSA 86.96

MR 24.8313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.39831

PM7_Total_Energy_ev -1801.07497

PM7_Electronic_Energy_ev -6729.71471

PM7_Dipole_Debye 3.03572

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 140.8

PM7_COSMO_Volue_cubic_ang 128.72

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 10.714

PM7_Global_Hardness_ev 5.357

PM7_Global_Softness_ev 0.1866716445771887

PM7_Chemical_Potential_ev -5.941

PM7_Electronigativity_ev 5.941

PM7_Back_Donation_Energy_ev -1.33925

PM7_Electrophilicity_ev 3.2943327422064588

OPENEYE_Name 3-nitropropanoic acid

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

Canonical_SMILES OC(=O)CC[N](=O)O

InChI 1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H6NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:2,3,1,4,6,8,5,7/E:(5,6)(7,8)/F:2,3,1,4,8,6,5,7/E:(7,8)/CRV:4.5/rA:13nCCCN+O-OOOHHHHH/rB:s1;s2;s3;s4;d1;d4;s1;s2;s2;s3;s3;s8;/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;-.25,1.299,0;

Duplicates ChEBI16348_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.sdf

Formula	C₃H₅NO₄
MW	119.08
InChIKey	WBLZUCOIBUDNBV-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.88
logP	0.1524
PSA	86.96
MR	24.8313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.39831
PM7_Total_Energy_ev	-1801.07497
PM7_Electronic_Energy_ev	-6729.71471
PM7_Dipole_Debye	3.03572
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	140.8
PM7_COSMO_Volue_cubic_ang	128.72
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	10.714
PM7_Global_Hardness_ev	5.357
PM7_Global_Softness_ev	0.1866716445771887
PM7_Chemical_Potential_ev	-5.941
PM7_Electronigativity_ev	5.941
PM7_Back_Donation_Energy_ev	-1.33925
PM7_Electrophilicity_ev	3.2943327422064588
OPENEYE_Name	3-nitropropanoic acid
SMILES	C(=O)(CC[N+](=O)[O-])O
Canonical_SMILES	OC(=O)CC[N](=O)O
InChI	1/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H6NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:2,3,1,4,6,8,5,7/E:(5,6)(7,8)/F:2,3,1,4,8,6,5,7/E:(7,8)/CRV:4.5/rA:13nCCCN+O-OOOHHHHH/rB:s1;s2;s3;s4;d1;d4;s1;s2;s2;s3;s3;s8;/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;-.25,1.299,0;
Duplicates	ChEBI16348_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16348_t0.sdf