CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27660 (7744)

Formula C₅H₄NO₂

MW 110.09

InChIKey WRHZVMBBRYBTKZ-PRZVMTGINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 -1.44

logP 0.7129

PSA 53.09

MR 27.752

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.45935

PM7_Total_Energy_ev -1446.35496

PM7_Electronic_Energy_ev -5557.88454

PM7_Dipole_Debye 8.24595

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.949

PM7_LUMO_Energy_ev 4.731

PM7_COSMO_Area_square_ang 135.23

PM7_COSMO_Volue_cubic_ang 124.81

PM7_Electron_Affinity_ev -4.731

PM7_Ionization_Energy_ev 4.949

PM7_Energy_Gap_ev 9.68

PM7_Global_Hardness_ev 4.84

PM7_Global_Softness_ev 0.2066115702479339

PM7_Chemical_Potential_ev -0.109

PM7_Electronigativity_ev 0.109

PM7_Back_Donation_Energy_ev -1.21

PM7_Electrophilicity_ev 0.0012273760330578512

OPENEYE_Name 1~{H}-pyrrole-2-carboxylate

SMILES c1cc([nH]c1)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc[nH]1

InChI 1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1

InChI_3D 1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(7,8)/F:m/E:m/rA:12nCCCCCNO-OHHHH/rB:s1;d1;d2;s4;s3s4;s5;d5;s1;s2;s3;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;2.4741,2.2373,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.5,2.0426,0;

Duplicates ChEBI27660

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.sdf

Formula	C₅H₄NO₂
MW	110.09
InChIKey	WRHZVMBBRYBTKZ-PRZVMTGINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	-1.44
logP	0.7129
PSA	53.09
MR	27.752
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.45935
PM7_Total_Energy_ev	-1446.35496
PM7_Electronic_Energy_ev	-5557.88454
PM7_Dipole_Debye	8.24595
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.949
PM7_LUMO_Energy_ev	4.731
PM7_COSMO_Area_square_ang	135.23
PM7_COSMO_Volue_cubic_ang	124.81
PM7_Electron_Affinity_ev	-4.731
PM7_Ionization_Energy_ev	4.949
PM7_Energy_Gap_ev	9.68
PM7_Global_Hardness_ev	4.84
PM7_Global_Softness_ev	0.2066115702479339
PM7_Chemical_Potential_ev	-0.109
PM7_Electronigativity_ev	0.109
PM7_Back_Donation_Energy_ev	-1.21
PM7_Electrophilicity_ev	0.0012273760330578512
OPENEYE_Name	1~{H}-pyrrole-2-carboxylate
SMILES	c1cc([nH]c1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc[nH]1
InChI	1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1
InChI_3D	1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(7,8)/F:m/E:m/rA:12nCCCCCNO-OHHHH/rB:s1;d1;d2;s4;s3s4;s5;d5;s1;s2;s3;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;2.4741,2.2373,0;3.007,.5893,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.5,2.0426,0;
Duplicates	ChEBI27660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27660.sdf