CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16072 (5378)

Formula C₄H₃NO₂

MW 97.07

InChIKey PEEHTFAAVSWFBL-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP -0.4722

PSA 46.17

MR 25.8707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.89889

PM7_Total_Energy_ev -1307.71079

PM7_Electronic_Energy_ev -4659.09569

PM7_Dipole_Debye 1.35065

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -1.788

PM7_COSMO_Area_square_ang 118.41

PM7_COSMO_Volue_cubic_ang 104.91

PM7_Electron_Affinity_ev 1.788

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 9.305

PM7_Global_Hardness_ev 4.6525

PM7_Global_Softness_ev 0.21493820526598603

PM7_Chemical_Potential_ev -6.4405

PM7_Electronigativity_ev 6.4405

PM7_Back_Donation_Energy_ev -1.163125

PM7_Electrophilicity_ev 4.457822702847931

OPENEYE_Name pyrrole-2,5-dione

SMILES C1=CC(=O)NC1=O

Canonical_SMILES O=C1C=CC(=O)N1

InChI 1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/f/h5H

InChI_3D 1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:10nCCCCNOOHHH/rB:d1;s1;s2;s3s4;d3;d4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;.5,2.0426,0;

Duplicates ChEBI16072

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.sdf

Formula	C₄H₃NO₂
MW	97.07
InChIKey	PEEHTFAAVSWFBL-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	-0.4722
PSA	46.17
MR	25.8707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.89889
PM7_Total_Energy_ev	-1307.71079
PM7_Electronic_Energy_ev	-4659.09569
PM7_Dipole_Debye	1.35065
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-1.788
PM7_COSMO_Area_square_ang	118.41
PM7_COSMO_Volue_cubic_ang	104.91
PM7_Electron_Affinity_ev	1.788
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	9.305
PM7_Global_Hardness_ev	4.6525
PM7_Global_Softness_ev	0.21493820526598603
PM7_Chemical_Potential_ev	-6.4405
PM7_Electronigativity_ev	6.4405
PM7_Back_Donation_Energy_ev	-1.163125
PM7_Electrophilicity_ev	4.457822702847931
OPENEYE_Name	pyrrole-2,5-dione
SMILES	C1=CC(=O)NC1=O
Canonical_SMILES	O=C1C=CC(=O)N1
InChI	1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/f/h5H
InChI_3D	1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:10nCCCCNOOHHH/rB:d1;s1;s2;s3s4;d3;d4;s1;s2;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;.5,2.0426,0;
Duplicates	ChEBI16072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16072.sdf