CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36592 (11893)

Formula C₄H₇NO

MW 85.11

InChIKey HNJBEVLQSNELDL-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.2252

PSA 29.1

MR 26.1447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.54764

PM7_Total_Energy_ev -1067.71355

PM7_Electronic_Energy_ev -4163.79922

PM7_Dipole_Debye 4.44311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.726

PM7_LUMO_Energy_ev 1.396

PM7_COSMO_Area_square_ang 119.44

PM7_COSMO_Volue_cubic_ang 106.44

PM7_Electron_Affinity_ev -1.396

PM7_Ionization_Energy_ev 9.726

PM7_Energy_Gap_ev 11.122

PM7_Global_Hardness_ev 5.561

PM7_Global_Softness_ev 0.1798237727027513

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -1.39025

PM7_Electrophilicity_ev 1.5597217227117426

OPENEYE_Name pyrrolidin-2-one

SMILES C1(=O)CCCN1

Canonical_SMILES O=C1CCCN1

InChI 1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

AuxInfo 1/1/N:3,2,4,1,5,6/F:m/rA:13nCCCCNOHHHHHHH/rB:s1;s2;s3;s1s4;d1;s2;s2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates ChEBI36592

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.sdf

Formula	C₄H₇NO
MW	85.11
InChIKey	HNJBEVLQSNELDL-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.2252
PSA	29.1
MR	26.1447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.54764
PM7_Total_Energy_ev	-1067.71355
PM7_Electronic_Energy_ev	-4163.79922
PM7_Dipole_Debye	4.44311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.726
PM7_LUMO_Energy_ev	1.396
PM7_COSMO_Area_square_ang	119.44
PM7_COSMO_Volue_cubic_ang	106.44
PM7_Electron_Affinity_ev	-1.396
PM7_Ionization_Energy_ev	9.726
PM7_Energy_Gap_ev	11.122
PM7_Global_Hardness_ev	5.561
PM7_Global_Softness_ev	0.1798237727027513
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-1.39025
PM7_Electrophilicity_ev	1.5597217227117426
OPENEYE_Name	pyrrolidin-2-one
SMILES	C1(=O)CCCN1
Canonical_SMILES	O=C1CCCN1
InChI	1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
AuxInfo	1/1/N:3,2,4,1,5,6/F:m/rA:13nCCCCNOHHHHHHH/rB:s1;s2;s3;s1s4;d1;s2;s2;s3;s3;s4;s4;s5;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	ChEBI36592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36592.sdf