CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193956 (107294)

Formula C₅H₅NO₃

MW 127.1

InChIKey FCGOBISRCUOUQH-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP 0.4185

PSA 73.32

MR 29.775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.12258

PM7_Total_Energy_ev -1753.3847

PM7_Electronic_Energy_ev -7164.4461

PM7_Dipole_Debye 2.10651

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 146.87

PM7_COSMO_Volue_cubic_ang 136.24

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.7156085597981883

OPENEYE_Name 4-hydroxy-1~{H}-pyrrole-2-carboxylic acid

SMILES c1c(c[nH]c1C(=O)O)O

Canonical_SMILES Oc1c[nH]c(c1)C(=O)O

InChI 1/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)/f/h8H

InChI_3D 1S/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9/E:(8,9)/F:1,2,3,4,5,6,8,9,7/rA:14nCCCCCNOOOHHHHH/rB:;s1d2;d1;s4;s2s4;d5;s3;s5;s1;s2;s6;s8;s9;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;-.2944,-.4041,0;1.789,1.1056,0;.5,2.0426,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates ChEBI193956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.sdf

Formula	C₅H₅NO₃
MW	127.1
InChIKey	FCGOBISRCUOUQH-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	0.4185
PSA	73.32
MR	29.775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.12258
PM7_Total_Energy_ev	-1753.3847
PM7_Electronic_Energy_ev	-7164.4461
PM7_Dipole_Debye	2.10651
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	146.87
PM7_COSMO_Volue_cubic_ang	136.24
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.7156085597981883
OPENEYE_Name	4-hydroxy-1~{H}-pyrrole-2-carboxylic acid
SMILES	c1c(c[nH]c1C(=O)O)O
Canonical_SMILES	Oc1c[nH]c(c1)C(=O)O
InChI	1/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)/f/h8H
InChI_3D	1S/C5H5NO3/c7-3-1-4(5(8)9)6-2-3/h1-2,6-7H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9/E:(8,9)/F:1,2,3,4,5,6,8,9,7/rA:14nCCCCCNOOOHHHHH/rB:;s1d2;d1;s4;s2s4;d5;s3;s5;s1;s2;s6;s8;s9;/rC:;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;-.2944,-.4041,0;1.789,1.1056,0;.5,2.0426,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	ChEBI193956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193956.sdf