CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17388 (6345)

Formula C₅H₆NO₂

MW 112.11

InChIKey DWAKNKKXGALPNW-IMNRWCSMNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.46

logP -0.2602

PSA 49.66

MR 32.8178

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.05476

PM7_Total_Energy_ev -1473.12706

PM7_Electronic_Energy_ev -6076.29537

PM7_Dipole_Debye 9.14331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.447

PM7_LUMO_Energy_ev 4.552

PM7_COSMO_Area_square_ang 138.03

PM7_COSMO_Volue_cubic_ang 132.25

PM7_Electron_Affinity_ev -4.552

PM7_Ionization_Energy_ev 4.447

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev 0.0525

PM7_Electronigativity_ev -0.0525

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 0.0003062840315590621

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

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)/p-1/fC5H6NO2/q-1

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:m/E:m/rA:14cCCCCCNO-OHHHHHH/rB:;s1;s3;s2s4;d1s5;s2;d2;s1;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;

Duplicates ChEBI17388;ChEBI58667

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.sdf

Formula	C₅H₆NO₂
MW	112.11
InChIKey	DWAKNKKXGALPNW-IMNRWCSMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.46
logP	-0.2602
PSA	49.66
MR	32.8178
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.05476
PM7_Total_Energy_ev	-1473.12706
PM7_Electronic_Energy_ev	-6076.29537
PM7_Dipole_Debye	9.14331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.447
PM7_LUMO_Energy_ev	4.552
PM7_COSMO_Area_square_ang	138.03
PM7_COSMO_Volue_cubic_ang	132.25
PM7_Electron_Affinity_ev	-4.552
PM7_Ionization_Energy_ev	4.447
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	0.0525
PM7_Electronigativity_ev	-0.0525
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	0.0003062840315590621
OPENEYE_Name	(2~{S})-3,4-dihydro-2~{H}-pyrrole-2-carboxylate
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)/p-1/fC5H6NO2/q-1
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:m/E:m/rA:14cCCCCCNO-OHHHHHH/rB:;s1;s3;s2s4;d1s5;s2;d2;s1;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;1.8142,1.8173,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;1.3151,2.6838,0;2.8142,1.8162,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;
Duplicates	ChEBI17388;ChEBI58667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17388.sdf