CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17425 (6367)

Formula C₅H₆NO₂

MW 112.11

InChIKey RHTAIKJZSXNELN-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 0

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 -0.1

logP -0.2586

PSA 49.66

MR 32.8178

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.32015

PM7_Total_Energy_ev -1473.0928

PM7_Electronic_Energy_ev -5967.51179

PM7_Dipole_Debye 10.35116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.727

PM7_LUMO_Energy_ev 4.622

PM7_COSMO_Area_square_ang 140.58

PM7_COSMO_Volue_cubic_ang 130.64

PM7_Electron_Affinity_ev -4.622

PM7_Ionization_Energy_ev 4.727

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -0.0525

PM7_Electronigativity_ev 0.0525

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 0.00029481762755374904

OPENEYE_Name 3,4-dihydro-2~{H}-pyrrole-5-carboxylate

SMILES C1(=NCCC1)C(=O)[O-]

Canonical_SMILES OC(=O)C1=NCCC1

InChI 1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2/q-1

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

AuxInfo 1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:m/E:m/rA:14nCCCCCNO-OHHHHHH/rB:s1;s1;s3;s4;d1s5;s2;d2;s3;s3;s4;s4;s5;s5;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI17425;ChEBI39785_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.sdf

Formula	C₅H₆NO₂
MW	112.11
InChIKey	RHTAIKJZSXNELN-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	0
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	-0.1
logP	-0.2586
PSA	49.66
MR	32.8178
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.32015
PM7_Total_Energy_ev	-1473.0928
PM7_Electronic_Energy_ev	-5967.51179
PM7_Dipole_Debye	10.35116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.727
PM7_LUMO_Energy_ev	4.622
PM7_COSMO_Area_square_ang	140.58
PM7_COSMO_Volue_cubic_ang	130.64
PM7_Electron_Affinity_ev	-4.622
PM7_Ionization_Energy_ev	4.727
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-0.0525
PM7_Electronigativity_ev	0.0525
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	0.00029481762755374904
OPENEYE_Name	3,4-dihydro-2~{H}-pyrrole-5-carboxylate
SMILES	C1(=NCCC1)C(=O)[O-]
Canonical_SMILES	OC(=O)C1=NCCC1
InChI	1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2/q-1
InChI_3D	1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8/E:(7,8)/F:m/E:m/rA:14nCCCCCNO-OHHHHHH/rB:s1;s1;s3;s4;d1s5;s2;d2;s3;s3;s4;s4;s5;s5;/rC:-.3065,.9518,0;-1.2577,1.2604,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI17425;ChEBI39785_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17425.sdf