CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17610_t1 (6501)

Formula C₃H₂NO₄

MW 116.05

InChIKey MBNRADMGBBUWJK-AYLQLWHRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 11

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

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 0.12

logP 0.3846

PSA 83.12

MR 25.9378

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.92896

PM7_Total_Energy_ev -1761.81069

PM7_Electronic_Energy_ev -6039.89009

PM7_Dipole_Debye 6.16095

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.547

PM7_LUMO_Energy_ev 2.337

PM7_COSMO_Area_square_ang 133.57

PM7_COSMO_Volue_cubic_ang 118.57

PM7_Electron_Affinity_ev -2.337

PM7_Ionization_Energy_ev 5.547

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -1.605

PM7_Electronigativity_ev 1.605

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 0.32674086757990867

OPENEYE_Name (~{E})-3-nitroprop-2-enoate

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

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

InChI 1/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/fC3H2NO4/q-1

InChI_3D 1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+

AuxInfo 1/1/N:1,2,3,4,6,8,5,7/E:(5,6)(7,8)/F:m/E:m/CRV:4.5/rA:10nCCCNOOOO-HH/rB:w1;s1;s2;d4;d3;d4;s3;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;.5,0,0;-1,-.866,0;

Duplicates ChEBI17610_t1;ChEBI58205_t0;ChEBI58205_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.sdf

Formula	C₃H₂NO₄
MW	116.05
InChIKey	MBNRADMGBBUWJK-AYLQLWHRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	11
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
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	0.12
logP	0.3846
PSA	83.12
MR	25.9378
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.92896
PM7_Total_Energy_ev	-1761.81069
PM7_Electronic_Energy_ev	-6039.89009
PM7_Dipole_Debye	6.16095
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.547
PM7_LUMO_Energy_ev	2.337
PM7_COSMO_Area_square_ang	133.57
PM7_COSMO_Volue_cubic_ang	118.57
PM7_Electron_Affinity_ev	-2.337
PM7_Ionization_Energy_ev	5.547
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-1.605
PM7_Electronigativity_ev	1.605
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	0.32674086757990867
OPENEYE_Name	(~{E})-3-nitroprop-2-enoate
SMILES	C(=CN(=O)=O)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/N(=O)=O
InChI	1/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/fC3H2NO4/q-1
InChI_3D	1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+
AuxInfo	1/1/N:1,2,3,4,6,8,5,7/E:(5,6)(7,8)/F:m/E:m/CRV:4.5/rA:10nCCCNOOOO-HH/rB:w1;s1;s2;d4;d3;d4;s3;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;.5,0,0;-1,-.866,0;
Duplicates	ChEBI17610_t1;ChEBI58205_t0;ChEBI58205_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t1.sdf