CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02543 (2820)

Formula C₅H₅NO₂

MW 111.1

InChIKey WRHZVMBBRYBTKZ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP 0.7129

PSA 53.09

MR 27.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.18347

PM7_Total_Energy_ev -1458.23696

PM7_Electronic_Energy_ev -5809.2115

PM7_Dipole_Debye 3.45279

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 136.81

PM7_COSMO_Volue_cubic_ang 125.75

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 2.6799022842639593

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

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)/f/h7H

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:1,2,3,4,5,6,8,7/rA:13nCCCCCNOOHHHHH/rB:s1;d1;d2;s4;s3s4;d5;s5;s1;s2;s3;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.5,2.0426,0;2.9498,2.3912,0;

Duplicates DB02543

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	WRHZVMBBRYBTKZ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	0.7129
PSA	53.09
MR	27.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.18347
PM7_Total_Energy_ev	-1458.23696
PM7_Electronic_Energy_ev	-5809.2115
PM7_Dipole_Debye	3.45279
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	136.81
PM7_COSMO_Volue_cubic_ang	125.75
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	2.6799022842639593
OPENEYE_Name	1~{H}-pyrrole-2-carboxylic acid
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)/f/h7H
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:1,2,3,4,5,6,8,7/rA:13nCCCCCNOOHHHHH/rB:s1;d1;d2;s4;s3s4;d5;s5;s1;s2;s3;s6;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;3.007,.5893,0;2.4741,2.2373,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;.5,2.0426,0;2.9498,2.3912,0;
Duplicates	DB02543
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02543.sdf