CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI371 (123)

Formula C₅H₇NO₂

MW 113.12

InChIKey DWAKNKKXGALPNW-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 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 -3.17

logP -0.2602

PSA 49.66

MR 32.8178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.53647

PM7_Total_Energy_ev -1485.12587

PM7_Electronic_Energy_ev -6297.45673

PM7_Dipole_Debye 3.49021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.824

PM7_LUMO_Energy_ev 0.306

PM7_COSMO_Area_square_ang 140.43

PM7_COSMO_Volue_cubic_ang 134.98

PM7_Electron_Affinity_ev -0.306

PM7_Ionization_Energy_ev 10.824

PM7_Energy_Gap_ev 11.13

PM7_Global_Hardness_ev 5.565

PM7_Global_Softness_ev 0.17969451931716082

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.39125

PM7_Electrophilicity_ev 2.4849129380053907

OPENEYE_Name (2~{S})-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

SMILES C1=NC(CC1)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCC=N1

InChI 1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8/E:(7,8)/F:3,4,1,5,2,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:;s1;s3;s2s4;d1s5;d2;s2;s1;s3;s3;s4;s4;s5;s8;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;1.5656,3.1166,0;

Duplicates ChEBI371;ChEBI36750

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	DWAKNKKXGALPNW-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	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	-3.17
logP	-0.2602
PSA	49.66
MR	32.8178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.53647
PM7_Total_Energy_ev	-1485.12587
PM7_Electronic_Energy_ev	-6297.45673
PM7_Dipole_Debye	3.49021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.824
PM7_LUMO_Energy_ev	0.306
PM7_COSMO_Area_square_ang	140.43
PM7_COSMO_Volue_cubic_ang	134.98
PM7_Electron_Affinity_ev	-0.306
PM7_Ionization_Energy_ev	10.824
PM7_Energy_Gap_ev	11.13
PM7_Global_Hardness_ev	5.565
PM7_Global_Softness_ev	0.17969451931716082
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.39125
PM7_Electrophilicity_ev	2.4849129380053907
OPENEYE_Name	(2~{S})-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
SMILES	C1=NC(CC1)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCC=N1
InChI	1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8/E:(7,8)/F:3,4,1,5,2,6,8,7/rA:15cCCCCCNOOHHHHHHH/rB:;s1;s3;s2s4;d1s5;d2;s2;s1;s3;s3;s4;s4;s5;s8;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;1.5656,3.1166,0;
Duplicates	ChEBI371;ChEBI36750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI371.sdf