CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194703_p0 (107880)

Formula C₅H₇NO₂

MW 113.12

InChIKey OMGHIGVFLOPEHJ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.23

logP -0.0722

PSA 49.33

MR 32.0495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.83363

PM7_Total_Energy_ev -1484.94027

PM7_Electronic_Energy_ev -6265.40558

PM7_Dipole_Debye 2.18464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 140.86

PM7_COSMO_Volue_cubic_ang 133.8

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 2.2343084204649273

OPENEYE_Name (2~{S})-2,5-dihydro-1~{H}-pyrrole-2-carboxylic acid

SMILES C1=CC(NC1)C(=O)O

Canonical_SMILES OC(=O)[C@H]1NCC=C1

InChI 1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:1,2,4,5,3,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:d1;;s1;s2s3;s4s5;d3;s3;s1;s2;s4;s4;s5;s6;s8;/rC:;1.0015,0,0;1.8142,1.8173,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;

Duplicates ChEBI194703_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	OMGHIGVFLOPEHJ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.23
logP	-0.0722
PSA	49.33
MR	32.0495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.83363
PM7_Total_Energy_ev	-1484.94027
PM7_Electronic_Energy_ev	-6265.40558
PM7_Dipole_Debye	2.18464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	140.86
PM7_COSMO_Volue_cubic_ang	133.8
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	2.2343084204649273
OPENEYE_Name	(2~{S})-2,5-dihydro-1~{H}-pyrrole-2-carboxylic acid
SMILES	C1=CC(NC1)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1NCC=C1
InChI	1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:1,2,4,5,3,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:d1;;s1;s2s3;s4s5;d3;s3;s1;s2;s4;s4;s5;s6;s8;/rC:;1.0015,0,0;1.8142,1.8173,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5,2.0426,0;1.5656,3.1166,0;
Duplicates	ChEBI194703_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194703_p0.sdf