CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI327119 (108720)

Formula C₃H₅NO

MW 71.08

InChIKey MNFORVFSTILPAW-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 10

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 -0.92

logP -0.1649

PSA 29.1

MR 21.3377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.40318

PM7_Total_Energy_ev -916.78841

PM7_Electronic_Energy_ev -3083.26852

PM7_Dipole_Debye 4.12873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev 1.332

PM7_COSMO_Area_square_ang 104.04

PM7_COSMO_Volue_cubic_ang 87.31

PM7_Electron_Affinity_ev -1.332

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 11.359

PM7_Global_Hardness_ev 5.6795

PM7_Global_Softness_ev 0.17607183730962234

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.419875

PM7_Electrophilicity_ev 1.6639454397394138

OPENEYE_Name azetidin-2-one

SMILES C1(=O)CCN1

Canonical_SMILES C1CNC1=O

InChI 1/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)/f/h4H

InChI_3D 1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5/F:m/rA:10nCCCNOHHHHH/rB:s1;s2;s1s3;d1;s2;s2;s3;s3;s4;/rC:.0051,.9999,0;;.9999,-.0051,0;1.005,.9948,0;-.6984,1.7106,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;1.3604,1.3465,0;

Duplicates ChEBI327119

mol2_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.sdf

Formula	C₃H₅NO
MW	71.08
InChIKey	MNFORVFSTILPAW-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	10
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	-0.92
logP	-0.1649
PSA	29.1
MR	21.3377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.40318
PM7_Total_Energy_ev	-916.78841
PM7_Electronic_Energy_ev	-3083.26852
PM7_Dipole_Debye	4.12873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	1.332
PM7_COSMO_Area_square_ang	104.04
PM7_COSMO_Volue_cubic_ang	87.31
PM7_Electron_Affinity_ev	-1.332
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	11.359
PM7_Global_Hardness_ev	5.6795
PM7_Global_Softness_ev	0.17607183730962234
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.419875
PM7_Electrophilicity_ev	1.6639454397394138
OPENEYE_Name	azetidin-2-one
SMILES	C1(=O)CCN1
Canonical_SMILES	C1CNC1=O
InChI	1/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)/f/h4H
InChI_3D	1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5/F:m/rA:10nCCCNOHHHHH/rB:s1;s2;s1s3;d1;s2;s2;s3;s3;s4;/rC:.0051,.9999,0;;.9999,-.0051,0;1.005,.9948,0;-.6984,1.7106,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;1.3604,1.3465,0;
Duplicates	ChEBI327119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000327000-0000327249/ChEBI327119.sdf