CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17610_t0 (6500)

Formula C₃H₃NO₄

MW 117.06

InChIKey MBNRADMGBBUWJK-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

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 -2.21

logP 0.276

PSA 86.96

MR 24.3573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.78401

PM7_Total_Energy_ev -1773.04918

PM7_Electronic_Energy_ev -6265.87655

PM7_Dipole_Debye 3.25927

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.547

PM7_LUMO_Energy_ev -2.21

PM7_COSMO_Area_square_ang 135.39

PM7_COSMO_Volue_cubic_ang 120.36

PM7_Electron_Affinity_ev 2.21

PM7_Ionization_Energy_ev 11.547

PM7_Energy_Gap_ev 9.337

PM7_Global_Hardness_ev 4.6685

PM7_Global_Softness_ev 0.2142015636714148

PM7_Chemical_Potential_ev -6.8785

PM7_Electronigativity_ev 6.8785

PM7_Back_Donation_Energy_ev -1.167125

PM7_Electrophilicity_ev 5.0673409285637785

OPENEYE_Name (~{E})-3-nitroprop-2-enoic acid

SMILES C(=C[N+](=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)/f/h5H

InChI_3D 1S/C3H4NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

AuxInfo 1/1/N:1,2,3,4,6,8,5,7/E:(5,6)(7,8)/F:1,2,3,4,8,6,5,7/E:(7,8)/CRV:4.5/rA:11nCCCN+O-OOOHHH/rB:w1;s1;s2;s4;d3;d4;s3;s1;s2;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;

Duplicates ChEBI17610_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.sdf

Formula	C₃H₃NO₄
MW	117.06
InChIKey	MBNRADMGBBUWJK-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
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	-2.21
logP	0.276
PSA	86.96
MR	24.3573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.78401
PM7_Total_Energy_ev	-1773.04918
PM7_Electronic_Energy_ev	-6265.87655
PM7_Dipole_Debye	3.25927
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.547
PM7_LUMO_Energy_ev	-2.21
PM7_COSMO_Area_square_ang	135.39
PM7_COSMO_Volue_cubic_ang	120.36
PM7_Electron_Affinity_ev	2.21
PM7_Ionization_Energy_ev	11.547
PM7_Energy_Gap_ev	9.337
PM7_Global_Hardness_ev	4.6685
PM7_Global_Softness_ev	0.2142015636714148
PM7_Chemical_Potential_ev	-6.8785
PM7_Electronigativity_ev	6.8785
PM7_Back_Donation_Energy_ev	-1.167125
PM7_Electrophilicity_ev	5.0673409285637785
OPENEYE_Name	(~{E})-3-nitroprop-2-enoic acid
SMILES	C(=C[N+](=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)/f/h5H
InChI_3D	1S/C3H4NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
AuxInfo	1/1/N:1,2,3,4,6,8,5,7/E:(5,6)(7,8)/F:1,2,3,4,8,6,5,7/E:(7,8)/CRV:4.5/rA:11nCCCN+O-OOOHHH/rB:w1;s1;s2;s4;d3;d4;s3;s1;s2;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;
Duplicates	ChEBI17610_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17610_t0.sdf